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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:55:49 UTC

Update Date

2021-09-26 23:17:47 UTC

HMDB ID

HMDB0259936

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-

Description

2-{[butoxy(hydroxy)methylidene]amino}-3-({2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-hydroxyethylidene}amino)propanoic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-{[butoxy(hydroxy)methylidene]amino}-3-({2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-hydroxyethylidene}amino)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-n-(butoxycarbonyl)-, (r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122100562D          

 31 32  0  0  0  0            999 V2000
   -1.6442  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -9.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -9.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020  -11.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0259936
     RDKit          3D
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acety...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -8.9664   -0.9638   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995   -0.0587   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    0.2151    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853    0.8860   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    1.1676   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.2835    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799   -0.9348    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.6578    0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.3430    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.4054    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.8719    0.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0929    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.1453   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    2.3770    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.3439   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.3192    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.8246   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    0.0899   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.3281   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -1.0240   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -1.3101   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -2.0393   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875   -2.4284   -1.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7376   -2.3137    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.8858    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.1983    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.1422   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.8223   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1507    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    0.7904    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0336    3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942   -1.5925   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8353   -1.6381   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.3271   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190    0.9162   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0398   -0.5141    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.8272    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -0.7567    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158    0.1674   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    1.7902   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6817    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.3448    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.2317    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.6026   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6877    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    2.7308    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.1374   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    3.3208   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.5100    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    1.8678    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -0.1159   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -1.3467   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5878   -2.9441   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926   -3.2553    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -1.5668    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301   -1.1079    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.1233    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.0280    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 17 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 29 31  1  0
 28 15  1  0
 26 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
M  END


  Mrv1652309122100562D          

 31 32  0  0  0  0            999 V2000
   -1.6442  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136  -10.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281   -9.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426  -10.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005  -11.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294  -10.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831  -10.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351  -10.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8226  -11.6846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156  -11.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0556  -10.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911  -10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116  -10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966  -10.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610  -11.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405  -11.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5170  -10.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -9.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0020  -11.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -9.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -9.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259936

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)

> <INCHI_KEY>
SRRJCHGGTPFZSS-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O6

> <MOLECULAR_WEIGHT>
433.465

> <EXACT_MASS>
433.196133609

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.8937707345649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(butoxycarbonyl)amino]-3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}propanoic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-1.0213996676972918

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.462768833990033

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3112042904585484

> <JCHEM_PKA_STRONGEST_BASIC>
11.115157768198854

> <JCHEM_POLAR_SURFACE_AREA>
176.19

> <JCHEM_REFRACTIVITY>
120.47139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(butoxycarbonyl)amino]-3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259936
     RDKit          3D
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acety...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -8.9664   -0.9638   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995   -0.0587   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    0.2151    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853    0.8860   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    1.1676   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.2835    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799   -0.9348    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.6578    0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.3430    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.4054    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.8719    0.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0929    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.1453   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    2.3770    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.3439   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.3192    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.8246   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    0.0899   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.3281   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -1.0240   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -1.3101   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -2.0393   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875   -2.4284   -1.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7376   -2.3137    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.8858    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.1983    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.1422   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.8223   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1507    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    0.7904    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0336    3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942   -1.5925   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8353   -1.6381   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.3271   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190    0.9162   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0398   -0.5141    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.8272    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -0.7567    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158    0.1674   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    1.7902   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6817    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.3448    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.2317    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.6026   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6877    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    2.7308    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.1374   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    3.3208   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.5100    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    1.8678    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -0.1159   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -1.3467   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5878   -2.9441   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926   -3.2553    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -1.5668    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301   -1.1079    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.1233    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.0280    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 17 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 29 31  1  0
 28 15  1  0
 26 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.069 -19.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.736 -19.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.402 -19.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.932 -19.189   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.265 -19.959   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.599 -19.189   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.599 -17.649   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.933 -19.959   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.266 -19.189   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.600 -19.959   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       8.934 -19.189   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      10.268 -19.959   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.268 -21.499   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.601 -19.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.935 -19.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.342 -19.333   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.372 -20.478   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.602 -21.811   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      13.096 -21.491   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.904 -20.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.530 -18.910   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.062 -18.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.967 -19.995   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.341 -21.401   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.809 -21.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.498 -19.834   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      22.125 -18.427   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      22.404 -21.079   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.266 -17.649   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.600 -16.879   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.933 -16.879   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   17   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    9   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0259936
HETATM    1  C1  UNL     1      -8.966  -0.964  -1.711  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.299  -0.059  -0.543  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.975   0.215   0.179  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.085   0.886  -0.853  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.857   1.168  -0.260  1.00  0.00           O  
HETATM    6  C5  UNL     1      -4.968   0.284   0.285  1.00  0.00           C  
HETATM    7  O2  UNL     1      -5.280  -0.935   0.255  1.00  0.00           O  
HETATM    8  N1  UNL     1      -3.731   0.658   0.873  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.869  -0.343   1.417  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.533  -0.405   0.698  1.00  0.00           C  
HETATM   11  N2  UNL     1      -0.859   0.872   0.809  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.413   1.093   0.226  1.00  0.00           C  
HETATM   13  O3  UNL     1       0.948   0.145  -0.397  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.118   2.377   0.323  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.473   2.344  -0.357  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.406   1.319   0.234  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.143   0.825  -0.949  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.423   0.090  -0.917  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.025  -0.328  -2.083  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.236  -1.024  -2.054  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.859  -1.310  -0.857  1.00  0.00           C  
HETATM   22  C17 UNL     1       9.129  -2.039  -0.807  1.00  0.00           C  
HETATM   23  N3  UNL     1       9.688  -2.428  -1.893  1.00  0.00           N  
HETATM   24  N4  UNL     1       9.738  -2.314   0.429  1.00  0.00           N  
HETATM   25  C18 UNL     1       7.244  -0.886   0.298  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.049  -0.198   0.276  1.00  0.00           C  
HETATM   27  N5  UNL     1       3.482   1.142  -2.002  1.00  0.00           N  
HETATM   28  O4  UNL     1       2.333   1.822  -1.691  1.00  0.00           O  
HETATM   29  C20 UNL     1      -2.644  -0.151   2.887  1.00  0.00           C  
HETATM   30  O5  UNL     1      -3.166   0.790   3.538  1.00  0.00           O  
HETATM   31  O6  UNL     1      -1.831  -1.034   3.581  1.00  0.00           O  
HETATM   32  H1  UNL     1      -8.094  -1.592  -1.530  1.00  0.00           H  
HETATM   33  H2  UNL     1      -9.835  -1.638  -1.915  1.00  0.00           H  
HETATM   34  H3  UNL     1      -8.783  -0.327  -2.590  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.719   0.916  -0.860  1.00  0.00           H  
HETATM   36  H5  UNL     1     -10.040  -0.514   0.139  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.128   0.827   1.075  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.583  -0.757   0.486  1.00  0.00           H  
HETATM   39  H8  UNL     1      -7.016   0.167  -1.698  1.00  0.00           H  
HETATM   40  H9  UNL     1      -7.566   1.790  -1.277  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.521   1.682   0.871  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.327  -1.345   1.294  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.950  -1.232   1.146  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.741  -0.603  -0.368  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.293   1.688   1.332  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.253   2.731   1.355  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.500   3.137  -0.195  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.954   3.321  -0.357  1.00  0.00           H  
HETATM   49  H18 UNL     1       2.897   0.510   0.794  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.130   1.868   0.900  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.558  -0.116  -3.018  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.699  -1.347  -2.971  1.00  0.00           H  
HETATM   53  H22 UNL     1      10.588  -2.944  -1.838  1.00  0.00           H  
HETATM   54  H23 UNL     1       9.693  -3.255   0.867  1.00  0.00           H  
HETATM   55  H24 UNL     1      10.248  -1.567   0.929  1.00  0.00           H  
HETATM   56  H25 UNL     1       7.730  -1.108   1.251  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.586   0.123   1.184  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.881  -2.028   3.452  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   41
CONECT    9   10   29   42
CONECT   10   11   43   44
CONECT   11   12   45
CONECT   12   13   13   14
CONECT   14   15   46   47
CONECT   15   16   28   48
CONECT   16   17   49   50
CONECT   17   18   27   27
CONECT   18   19   19   26
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   25
CONECT   22   23   23   24
CONECT   23   53
CONECT   24   54   55
CONECT   25   26   26   56
CONECT   26   57
CONECT   27   28
CONECT   29   30   30   31
CONECT   31   58
END

HMDB0259936
     RDKit          3D
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acety...
 58 59  0  0  0  0  0  0  0  0999 V2000
   -8.9664   -0.9638   -1.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2995   -0.0587   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9753    0.2151    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0853    0.8860   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8569    1.1676   -0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    0.2835    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799   -0.9348    0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.6578    0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.3430    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -0.4054    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590    0.8719    0.8095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128    1.0929    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.1453   -0.3972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182    2.3770    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730    2.3439   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4058    1.3192    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    0.8246   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    0.0899   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.3281   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -1.0240   -2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8587   -1.3101   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288   -2.0393   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875   -2.4284   -1.8931 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7376   -2.3137    0.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -0.8858    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -0.1983    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    1.1422   -2.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.8223   -1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1507    2.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    0.7904    3.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0336    3.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0942   -1.5925   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8353   -1.6381   -1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7829   -0.3271   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190    0.9162   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0398   -0.5141    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1279    0.8272    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5835   -0.7567    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0158    0.1674   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656    1.7902   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212    1.6817    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3269   -1.3448    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504   -1.2317    1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.6026   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    1.6877    1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    2.7308    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    3.1374   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    3.3208   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.5100    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    1.8678    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581   -0.1159   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -1.3467   -2.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5878   -2.9441   -1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6926   -3.2553    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2476   -1.5668    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7301   -1.1079    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    0.1233    1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8814   -2.0280    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  3
 22 24  1  0
 21 25  1  0
 25 26  2  0
 17 27  2  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 29 31  1  0
 28 15  1  0
 26 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 31 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{[butoxy(hydroxy)methylidene]amino}-3-({2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-hydroxyethylidene}amino)propanoate	Generator

Chemical Formula

C₂₀H₂₇N₅O₆

Average Molecular Weight

433.465

Monoisotopic Molecular Weight

433.196133609

IUPAC Name

2-[(butoxycarbonyl)amino]-3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}propanoic acid

Traditional Name

2-[(butoxycarbonyl)amino]-3-{2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O

InChI Identifier

InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)

InChI Key

SRRJCHGGTPFZSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Isoxazoline
Carbamic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amidine
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Carboximidamide
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.18	ALOGPS
logP	-1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	11.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	176.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	120.47 m³·mol⁻¹	ChemAxon
Polarizability	45.89 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	200.297	32859911
AllCCS	[M+H-H2O]+	198.199	32859911
AllCCS	[M+Na]+	202.767	32859911
AllCCS	[M+NH4]+	202.219	32859911
AllCCS	[M-H]-	198.902	32859911
AllCCS	[M+Na-2H]-	200.108	32859911
AllCCS	[M+HCOO]-	201.583	32859911
DeepCCS	[M+H]+	206.407	30932474
DeepCCS	[M-H]-	204.049	30932474
DeepCCS	[M-2H]-	237.611	30932474
DeepCCS	[M+Na]+	213.459	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	4944.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	3490.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-	CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)C1=CC=C(C=C1)C(N)=N)C(O)=O	4338.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	4067.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3591.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	6149.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3945.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3667.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	6484.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3976.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3711.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	6562.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3882.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3474.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6350.8	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3912.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3515.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6389.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3923.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3549.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	6465.8	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	4059.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3686.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	6200.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	4112.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3725.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	6288.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O	4049.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O	3756.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O	6267.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	4163.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	3786.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	6324.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3906.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3565.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	6408.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4000.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3603.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5669.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	4037.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3779.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	5854.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	4015.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3792.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	5877.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	4063.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3814.6	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	5937.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	4033.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	3835.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O	5771.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3880.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3683.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	6216.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4036.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3641.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5722.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3968.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3628.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	5741.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	4020.7	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3684.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	5788.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3840.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3498.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6025.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3856.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3578.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	6164.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3868.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3625.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	6203.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	4027.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3680.9	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5782.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3984.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3752.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	5796.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3972.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3637.9	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5303.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3949.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	3828.3	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C	5339.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3974.0	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	3861.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O	5414.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3937.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3670.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5336.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3974.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3714.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5391.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3940.0	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3707.6	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5387.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3971.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3738.6	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	5442.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3954.7	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	3708.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C	5279.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3821.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3638.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5921.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3957.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3766.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5441.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3988.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3777.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5503.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3921.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3730.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5029.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #2	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3937.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #2	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3749.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #2	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	5080.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3916.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3766.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4926.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3924.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3792.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	4981.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3940.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3853.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,5TMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	5048.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,6TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3908.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,6TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3834.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,6TMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)=NO1)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4667.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4472.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	3994.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #1	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	5855.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4430.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4032.6	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	6274.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4398.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4070.9	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	6341.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4358.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.3	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	6127.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4332.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3914.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #3	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	6166.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4334.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	3953.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	6266.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4561.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4055.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #5	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	5895.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4542.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4096.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #6	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	5970.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4452.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4131.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #7	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	5957.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4561.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4127.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #8	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	6034.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4384.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3935.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,2TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	6174.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4581.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4164.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #1	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5460.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4632.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4267.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	5597.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4546.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4304.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	5628.4	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4627.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4309.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #12	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	5668.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4567.6	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	4337.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #13	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O	5539.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4510.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4189.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #14	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	6036.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4588.0	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4189.6	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #2	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5511.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4507.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4175.9	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #3	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	5521.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4581.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4208.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #4	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	5560.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4444.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4063.8	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #5	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5832.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4459.8	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4133.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #6	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5985.5	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4469.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4162.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #7	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	6026.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4643.0	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4199.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5553.7	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4553.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4262.5	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,3TBDMS,isomer #9	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	5559.0	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4689.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4337.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #1	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5217.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4659.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	4460.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #10	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O)[Si](C)(C)C(C)(C)C	5238.2	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4674.2	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	4492.0	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #11	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O	5297.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4607.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4347.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #2	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5234.8	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4670.3	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4377.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #3	CCCCOC(=O)N(C(CNC(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5241.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4613.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4369.7	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #4	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5284.3	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4676.5	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4394.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #5	CCCCOC(=O)NC(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	5294.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4627.9	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	4373.4	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #6	CCCCOC(=O)NC(CNC(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)C(=O)O[Si](C)(C)C(C)(C)C	5192.6	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4594.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4315.2	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #7	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5790.9	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4666.4	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4401.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #8	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5331.1	Standard polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4728.1	Semi standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	4410.1	Standard non polar	33892256
L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-,4TBDMS,isomer #9	CCCCOC(=O)N(C(CN(C(=O)CC1CC(C2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)=NO1)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	5342.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-9475000000-4f4dfd509fa89e56a8b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7999928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9824181

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)- (HMDB0259936)

MOL for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

3D MOL for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

3D SDF for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

3D-SDF for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

PDB for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

3D PDB for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

SMILES for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

INCHI for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

Structure for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

3D Structure for HMDB0259936 (L-Alanine, 3-(((3-(4-(aminoiminomethyl)phenyl)-4,5-dihydro-5-isoxazolyl)acetyl)amino)-N-(butoxycarbonyl)-, (R)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra