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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:03:26 UTC

Update Date

2021-09-26 23:03:48 UTC

HMDB ID

HMDB0251665

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

Description

(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid, also known as L-trans-epoxysuccinyl-leucylamido(4-guanidino)butane or N-(N-(L-3-trans-carboxyoxirane-2-carbonyl)-L-leucyl)agmatine, belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r)-3-[[(2s)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 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


  Mrv1652309112111032D          

 25 25  0  0  0  0            999 V2000
   10.0618    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737    2.8579    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
  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

HMDB0251665
     RDKit          3D
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopent...
 52 52  0  0  0  0  0  0  0  0999 V2000
   -2.6474   -3.3515   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.4718   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -3.3193    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7823    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9324   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.0645   -1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.1863   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.6400   -3.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.2182   -3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.4209   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    1.5140   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    1.6108   -2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.0466   -4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    1.2218   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.2483   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.0064   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.0585    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.4426    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.3464    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.9580    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.8681    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    2.5447    2.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    2.6477    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    2.0884    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    3.3896    2.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -4.3358   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -3.5680   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -2.9169   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.6289   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.3672    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.9625    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -4.3527    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -2.5486    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -1.2091    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.5937   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.7430   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.2236   -4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    1.1241   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.2207   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.1011    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.2276    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.2354    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.2940   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.1677   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.0691    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.4712   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.2517    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.6203    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.6636    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.1092    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.9261    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    4.3943    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
M  END


  Mrv1652309112111032D          

 25 25  0  0  0  0            999 V2000
   10.0618    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7447    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4592    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1737    2.8579    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
  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251665

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NC(=O)C1OC1C(O)=O)C(=O)NCCCCN=C(N)N

> <INCHI_IDENTIFIER>
InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)

> <INCHI_KEY>
LTLYEAJONXGNFG-UHFFFAOYSA-N

> <FORMULA>
C15H27N5O5

> <MOLECULAR_WEIGHT>
357.411

> <EXACT_MASS>
357.201218989

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.19832908205103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-3-methylbutyl]carbamoyl}oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-2.7851694761126007

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202346190852634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3650342911774405

> <JCHEM_PKA_STRONGEST_BASIC>
11.274273905593285

> <JCHEM_POLAR_SURFACE_AREA>
172.42999999999998

> <JCHEM_REFRACTIVITY>
88.2748

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-3-methylbutyl]carbamoyl}oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251665
     RDKit          3D
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopent...
 52 52  0  0  0  0  0  0  0  0999 V2000
   -2.6474   -3.3515   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.4718   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -3.3193    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7823    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9324   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.0645   -1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.1863   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.6400   -3.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.2182   -3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.4209   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    1.5140   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    1.6108   -2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.0466   -4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    1.2218   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.2483   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.0064   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.0585    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.4426    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.3464    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.9580    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.8681    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    2.5447    2.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    2.6477    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    2.0884    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    3.3896    2.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -4.3358   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -3.5680   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -2.9169   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.6289   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.3672    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.9625    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -4.3527    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -2.5486    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -1.2091    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.5937   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.7430   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.2236   -4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    1.1241   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.2207   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.1011    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.2276    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.2354    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.2940   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.1677   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.0691    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.4712   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.2517    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.6203    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.6636    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.1092    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.9261    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    4.3943    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      18.782   9.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.782   8.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.448   7.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.116   7.645   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.116   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.782   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.782   3.795   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      17.448   6.105   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.115   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.781   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.447   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.780   5.335   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.446   6.105   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.113   5.335   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       9.446   7.645   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      21.449   5.335   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.783   6.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.783   7.645   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.117   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.657   5.335   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      24.887   4.001   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.990   6.105   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      26.990   7.645   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      28.324   5.335   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   20                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0251665
HETATM    1  C1  UNL     1      -2.647  -3.351  -1.418  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.014  -2.472  -0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.712  -3.319   0.778  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.791  -1.782   0.337  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.170  -0.932  -0.749  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.053   0.064  -1.252  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.397   0.186  -2.619  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.885  -0.640  -3.419  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.312   1.218  -3.143  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.474   2.421  -2.487  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.485   1.514  -2.199  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.790   1.611  -2.867  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.856   2.047  -4.028  1.00  0.00           O  
HETATM   14  O4  UNL     1      -6.933   1.222  -2.212  1.00  0.00           O  
HETATM   15  C10 UNL     1       0.010  -0.248  -0.120  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.013   1.006  -0.137  1.00  0.00           O  
HETATM   17  N2  UNL     1       1.013  -1.058   0.434  1.00  0.00           N  
HETATM   18  C11 UNL     1       2.180  -0.443   1.051  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.907   0.346   0.004  1.00  0.00           C  
HETATM   20  C13 UNL     1       4.156   0.958   0.603  1.00  0.00           C  
HETATM   21  C14 UNL     1       3.798   1.868   1.713  1.00  0.00           C  
HETATM   22  N3  UNL     1       4.839   2.545   2.385  1.00  0.00           N  
HETATM   23  C15 UNL     1       6.031   2.648   2.043  1.00  0.00           C  
HETATM   24  N4  UNL     1       6.582   2.088   0.881  1.00  0.00           N  
HETATM   25  N5  UNL     1       6.910   3.390   2.893  1.00  0.00           N  
HETATM   26  H1  UNL     1      -3.149  -4.336  -1.329  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.549  -3.568  -1.442  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.008  -2.917  -2.373  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.674  -1.629  -0.606  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.783  -3.367   0.506  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.546  -2.963   1.823  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.316  -4.353   0.687  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.055  -2.549   0.625  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.091  -1.209   1.214  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.816  -1.594  -1.559  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.463   0.743  -0.543  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.511   1.224  -4.213  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.432   1.124  -1.163  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.173   0.221  -2.280  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.911  -2.101   0.397  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.771  -1.228   1.513  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.742   0.235   1.847  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.230  -0.294  -0.852  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.248   1.168  -0.375  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.762   0.069   0.956  1.00  0.00           H  
HETATM   46  H21 UNL     1       4.657   1.471  -0.257  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.245   1.252   2.476  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.071   2.620   1.325  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.693   2.664   0.011  1.00  0.00           H  
HETATM   50  H25 UNL     1       6.893   1.109   0.853  1.00  0.00           H  
HETATM   51  H26 UNL     1       7.372   2.926   3.669  1.00  0.00           H  
HETATM   52  H27 UNL     1       7.055   4.394   2.693  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6   15   35
CONECT    6    7   36
CONECT    7    8    8    9
CONECT    9   10   11   37
CONECT   10   11
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   39
CONECT   15   16   16   17
CONECT   17   18   40
CONECT   18   19   41   42
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   49   50
CONECT   25   51   52
END

HMDB0251665
     RDKit          3D
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopent...
 52 52  0  0  0  0  0  0  0  0999 V2000
   -2.6474   -3.3515   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136   -2.4718   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -3.3193    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -1.7823    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.9324   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0526    0.0645   -1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.1863   -2.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8848   -0.6400   -3.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    1.2182   -3.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    2.4209   -2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848    1.5140   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7903    1.6108   -2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8561    2.0466   -4.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325    1.2218   -2.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.2483   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.0064   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.0585    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -0.4426    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    0.3464    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1560    0.9580    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    1.8681    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    2.5447    2.3848 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0306    2.6477    2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    2.0884    0.8810 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    3.3896    2.8932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -4.3358   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -3.5680   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080   -2.9169   -2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.6289   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -3.3672    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -2.9625    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165   -4.3527    0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -2.5486    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -1.2091    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.5937   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    0.7430   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    1.2236   -4.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317    1.1241   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    0.2207   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108   -2.1011    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -1.2276    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.2354    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301   -0.2940   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    1.1677   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.0691    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    1.4712   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.2517    2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    2.6203    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929    2.6636    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    1.1092    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.9261    3.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    4.3943    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 11  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
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  5 35  1  0
  6 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 17 40  1  0
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 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
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 21 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate	Generator
L-trans-Epoxysuccinyl-leucylamido(4-guanidino)butane	HMDB
N-(N-(L-3-trans-Carboxyoxirane-2-carbonyl)-L-leucyl)agmatine	HMDB

Chemical Formula

C₁₅H₂₇N₅O₅

Average Molecular Weight

357.411

Monoisotopic Molecular Weight

357.201218989

IUPAC Name

3-{[1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-3-methylbutyl]carbamoyl}oxirane-2-carboxylic acid

Traditional Name

3-{[1-({4-[(diaminomethylidene)amino]butyl}carbamoyl)-3-methylbutyl]carbamoyl}oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(NC(=O)C1OC1C(O)=O)C(=O)NCCCCN=C(N)N

InChI Identifier

InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)

InChI Key

LTLYEAJONXGNFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Fatty acyl
Guanidine
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-0.42	ALOGPS
logP	-2.8	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	11.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.43 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	88.27 m³·mol⁻¹	ChemAxon
Polarizability	37.2 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	186.631	30932474
DeepCCS	[M-H]-	184.273	30932474
DeepCCS	[M-2H]-	217.268	30932474
DeepCCS	[M+Na]+	192.724	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	180.2	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	184.0	32859911
AllCCS	[M+Na-2H]-	184.6	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N	2943.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N	2653.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N	5976.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C	3151.7	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C	2722.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C	5972.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3005.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2644.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	6027.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	2974.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	2681.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	6068.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C	3083.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C	2731.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C	5576.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2943.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2676.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	5668.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	2910.7	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	2715.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C	5719.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3242.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2727.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	5502.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3129.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2726.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5593.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3097.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	2773.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	5637.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3115.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2856.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	5559.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2948.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2695.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5754.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3198.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2731.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	4991.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3105.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2855.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5234.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3067.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2889.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5270.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3042.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2739.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	5248.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	3027.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	2776.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C	5294.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3094.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2835.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	5201.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2902.9	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2736.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	5447.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3226.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2721.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5007.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3212.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2774.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	5041.9	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3192.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2858.4	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4788.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3059.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2774.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5310.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3141.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2749.7	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	4554.2	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3203.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3012.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4212.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3074.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2900.4	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	5023.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	3134.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2787.4	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	4606.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3157.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2845.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	4348.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2992.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2801.4	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	5032.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3058.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2861.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	4961.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3019.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2882.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4998.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3149.9	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2772.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	4637.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3144.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2860.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	4394.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3121.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2894.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4422.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3096.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2810.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	4219.2	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3088.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2883.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3984.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3060.2	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2913.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4031.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3151.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3006.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3804.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3051.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2926.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	4793.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #6	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3097.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #6	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	2914.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #6	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	4097.2	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #7	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3166.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #7	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3037.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #7	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3879.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3156.7	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3055.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,5TMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3903.2	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3083.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2958.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3721.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3142.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3060.4	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3502.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3118.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3073.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C)C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3550.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3134.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3097.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,6TMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C	3634.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,7TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3140.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,7TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3136.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,7TMS,isomer #1	CC(C)CC(C(=O)N(CCCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	3355.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N	3219.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N	2850.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N	5884.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	3367.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	2880.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	5786.9	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3242.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	2829.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	5905.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	3200.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	2866.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	5950.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	3553.7	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	3043.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C	5387.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3418.9	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5528.9	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	3361.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	3062.7	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C	5569.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3682.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3019.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	5073.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3572.2	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3038.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	5395.2	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3522.2	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3070.3	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5430.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3542.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3158.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5342.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3400.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3054.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	5584.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3873.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3153.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	4686.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3761.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3320.7	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	5115.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3697.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5142.9	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.2	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3227.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)CC(C(=O)NCCCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5138.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3678.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3228.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5173.0	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3715.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5097.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3573.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3276.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)CC(C(=O)N(CCCCN=C(N)N)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5354.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3862.1	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3174.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	4708.5	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3817.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3193.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4733.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3814.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4549.7	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3695.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3241.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	5194.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4019.9	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4388.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3994.6	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3596.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4164.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3896.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3530.0	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)CC(C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	4980.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3986.4	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3364.2	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4427.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3999.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3455.1	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4264.6	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.3	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)CC(C(=O)N(CCCCN=C(N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4978.3	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3927.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.9	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)CC(C(=O)NCCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4927.1	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3874.5	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.5	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)CC(NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CCCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4954.9	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3969.0	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3382.7	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)CC(C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	4467.8	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	4012.8	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	3487.6	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)CC(C(=O)NCCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C	4302.4	Standard polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3969.2	Semi standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3493.8	Standard non polar	33892256
(2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)N(CCCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4324.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p6-9330000000-752e0eef50e0b20b7514	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 10V, Positive-QTOF	splash10-0a4i-0019000000-743cb3260090ae2183ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 20V, Positive-QTOF	splash10-022c-9645000000-e897e6ba8fb1f4fa9d65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 40V, Positive-QTOF	splash10-097i-9810000000-289f817519fcc4199e51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 10V, Negative-QTOF	splash10-000i-4029000000-80e97ec4a0f9bf4a707c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 20V, Negative-QTOF	splash10-0016-9441000000-c770e0a7284d66a8f09c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid 40V, Negative-QTOF	splash10-0006-9410000000-15bc72a68584211ca64c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3831019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

E-64

METLIN ID

Not Available

PubChem Compound

4641099

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 (2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (HMDB0251665)

MOL for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

3D MOL for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

3D SDF for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

3D-SDF for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

PDB for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

3D PDB for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

SMILES for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

INCHI for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

Structure for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

3D Structure for HMDB0251665 ((2R,3R)-3-[[(2S)-1-[4-(Diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra