Hmdb loader

Showing metabocard for (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid (HMDB0257866)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:58:02 UTC
Update Date2021-09-26 23:14:27 UTC
HMDB IDHMDB0257866
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid
Description2-{2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-N-[(benzyloxy)carbonyl]propanamido}butanedioic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on 2-{2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-N-[(benzyloxy)carbonyl]propanamido}butanedioic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-[[(2s)-2-[[(2s)-2-amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)


  Mrv1652309112120582D          

 31 31  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

HMDB0257866
     RDKit          3D
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethox...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -2.2242   -0.5746   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.9730    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.3795    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1730    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.3090    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    1.3830    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    2.0241    2.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.1202    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.1068    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    0.8008   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9902    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -1.3763    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.7363    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -0.1104   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.3638   -1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.0437   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.6995   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.7116   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.3580   -2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -0.3355   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    0.8284   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    1.8932   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    1.8790   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -1.1507    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -0.1535    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7006    2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.7770    3.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0874    2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.3610    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -2.7538   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -3.0417    1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.1034   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.5106   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.9001   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.1618    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.2013    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    2.1060    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    2.9605    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    1.5062    3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    2.0726    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854   -0.7721    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8957    0.4728    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -0.3280    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.8004   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -0.2603   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.5183   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.1377   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.7317   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.2710   -3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -1.2120   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    0.8053   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    2.7709   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.7305   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.5786    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.0717    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.8071    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.6519    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -3.4205    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 23 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 31 58  1  0
M  END
Download

3D SDF for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)


  Mrv1652309112120582D          

 31 31  0  0  0  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257866

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O8/c1-11(2)16(21)17(26)22-12(3)18(27)23(14(19(28)29)9-15(24)25)20(30)31-10-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,21H2,1-3H3,(H,22,26)(H,24,25)(H,28,29)

> <INCHI_KEY>
JHJGVTJGJAHEGE-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O8

> <MOLECULAR_WEIGHT>
437.449

> <EXACT_MASS>
437.179814841

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.06879165153347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-amino-3-methylbutanamido)-N-[(benzyloxy)carbonyl]propanamido]butanedioic acid

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.4333683213037924

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.848133627256971

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1475223406415007

> <JCHEM_PKA_STRONGEST_BASIC>
8.21365736355403

> <JCHEM_POLAR_SURFACE_AREA>
176.33

> <JCHEM_REFRACTIVITY>
105.92520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-amino-3-methylbutanamido)-N-[(benzyloxy)carbonyl]propanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

HMDB0257866
     RDKit          3D
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethox...
 58 58  0  0  0  0  0  0  0  0999 V2000
   -2.2242   -0.5746   -1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   -0.9730    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9846   -0.3795    1.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.1730    1.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.3090    2.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7535    1.3830    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1867    2.0241    2.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9842    1.1202    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9019    0.1068    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8165    0.8008   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6513   -0.9902    0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -1.3763    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.7363    0.2346 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182   -0.1104   -0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.3638   -1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    0.0437   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7884    0.6995   -2.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    0.7116   -2.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.3580   -2.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980   -0.3355   -2.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366    0.8284   -2.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3103    1.8932   -2.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    1.8790   -2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -1.1507    1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -0.1535    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7678   -0.7006    2.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.7770    3.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0330   -1.0874    2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.3610    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0479   -2.7538   -0.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947   -3.0417    1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750   -1.1034   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.5106   -1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.9001   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -2.1618    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -1.2013    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272    2.1060    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623    2.9605    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    1.5062    3.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6040    2.0726    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9854   -0.7721    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8957    0.4728    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874   -0.3280    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8082    0.8004   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -0.2603   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    1.5183   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.1377   -3.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904    1.7317   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.2710   -3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -1.2120   -3.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1262    0.8053   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8556    2.7709   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.7305   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -1.5786    2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    0.0717    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.8071    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -0.6519    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -3.4205    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 24 29  1  0
 29 30  2  0
 29 31  1  0
 23 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 28 57  1  0
 31 58  1  0
M  END
Download

PDB for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

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       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.337 -12.320   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.004 -13.860   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
Download

3D PDB for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

COMPND    HMDB0257866
HETATM    1  C1  UNL     1      -2.224  -0.575  -1.231  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.003  -0.973   0.173  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.985  -0.379   1.011  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.899   0.173   1.793  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.171  -0.309   2.983  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.754   1.383   1.525  1.00  0.00           C  
HETATM    7  N2  UNL     1      -5.187   2.024   2.763  1.00  0.00           N  
HETATM    8  C5  UNL     1      -5.984   1.120   0.732  1.00  0.00           C  
HETATM    9  C6  UNL     1      -6.902   0.107   1.437  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.816   0.801  -0.712  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.651  -0.990   0.671  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.640  -1.376   1.958  1.00  0.00           O  
HETATM   13  N3  UNL     1       0.649  -0.736   0.235  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.018  -0.110  -0.943  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.273   0.364  -1.842  1.00  0.00           O  
HETATM   16  O4  UNL     1       2.405   0.044  -1.222  1.00  0.00           O  
HETATM   17  C10 UNL     1       2.788   0.700  -2.413  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.287   0.712  -2.455  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.016  -0.358  -2.884  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.398  -0.336  -2.913  1.00  0.00           C  
HETATM   21  C14 UNL     1       7.037   0.828  -2.488  1.00  0.00           C  
HETATM   22  C15 UNL     1       6.310   1.893  -2.063  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.918   1.879  -2.027  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.730  -1.151   1.167  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.748  -0.154   1.478  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.768  -0.701   2.462  1.00  0.00           C  
HETATM   27  O5  UNL     1       3.389  -0.777   3.650  1.00  0.00           O  
HETATM   28  O6  UNL     1       5.033  -1.087   2.092  1.00  0.00           O  
HETATM   29  C20 UNL     1       2.404  -2.361   0.584  1.00  0.00           C  
HETATM   30  O7  UNL     1       2.048  -2.754  -0.540  1.00  0.00           O  
HETATM   31  O8  UNL     1       3.395  -3.042   1.249  1.00  0.00           O  
HETATM   32  H1  UNL     1      -1.675  -1.103  -2.008  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.215   0.511  -1.427  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.341  -0.900  -1.423  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.228  -2.162   0.221  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.578  -1.201   2.009  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.127   2.106   0.993  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.562   2.961   2.457  1.00  0.00           H  
HETATM   39  H8  UNL     1      -6.052   1.506   3.070  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.604   2.073   0.763  1.00  0.00           H  
HETATM   41  H10 UNL     1      -6.985  -0.772   0.730  1.00  0.00           H  
HETATM   42  H11 UNL     1      -7.896   0.473   1.635  1.00  0.00           H  
HETATM   43  H12 UNL     1      -6.387  -0.328   2.337  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.808   0.800  -1.253  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.472  -0.260  -0.826  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.211   1.518  -1.261  1.00  0.00           H  
HETATM   47  H16 UNL     1       2.393   0.138  -3.265  1.00  0.00           H  
HETATM   48  H17 UNL     1       2.390   1.732  -2.352  1.00  0.00           H  
HETATM   49  H18 UNL     1       4.483  -1.271  -3.207  1.00  0.00           H  
HETATM   50  H19 UNL     1       6.954  -1.212  -3.261  1.00  0.00           H  
HETATM   51  H20 UNL     1       8.126   0.805  -2.524  1.00  0.00           H  
HETATM   52  H21 UNL     1       6.856   2.771  -1.741  1.00  0.00           H  
HETATM   53  H22 UNL     1       4.388   2.731  -1.679  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.260  -1.579   2.118  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.417   0.072   0.591  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.406   0.807   1.859  1.00  0.00           H  
HETATM   57  H26 UNL     1       5.884  -0.652   2.492  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.190  -3.421   0.723  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   11   35
CONECT    3    4   36
CONECT    4    5    5    6
CONECT    6    7    8   37
CONECT    7   38   39
CONECT    8    9   10   40
CONECT    9   41   42   43
CONECT   10   44   45   46
CONECT   11   12   12   13
CONECT   13   14   24
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   47   48
CONECT   18   19   19   23
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   53
CONECT   24   25   29   54
CONECT   25   26   55   56
CONECT   26   27   27   28
CONECT   28   57
CONECT   29   30   30   31
CONECT   31   58
END
Download

SMILES for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

CC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C1
Download

INCHI for HMDB0257866 ((2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid)

InChI=1S/C20H27N3O8/c1-11(2)16(21)17(26)22-12(3)18(27)23(14(19(28)29)9-15(24)25)20(30)31-10-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,21H2,1-3H3,(H,22,26)(H,24,25)(H,28,29)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-{2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-N-[(benzyloxy)carbonyl]propanamido}butanedioateGenerator
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioateGenerator
Chemical FormulaC20H27N3O8
Average Molecular Weight437.449
Monoisotopic Molecular Weight437.179814841
IUPAC Name2-[2-(2-amino-3-methylbutanamido)-N-[(benzyloxy)carbonyl]propanamido]butanedioic acid
Traditional Name2-[2-(2-amino-3-methylbutanamido)-N-[(benzyloxy)carbonyl]propanamido]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C1
InChI Identifier
InChI=1S/C20H27N3O8/c1-11(2)16(21)17(26)22-12(3)18(27)23(14(19(28)29)9-15(24)25)20(30)31-10-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10,21H2,1-3H3,(H,22,26)(H,24,25)(H,28,29)
InChI KeyJHJGVTJGJAHEGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Aspartic acid or derivatives
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Benzyloxycarbonyl
  • Alpha-amino acid or derivatives
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Carbamic acid ester
  • Dicarboximide
  • Amino acid
  • Secondary carboxylic acid amide
  • Carbonic acid derivative
  • Carboxamide group
  • Amino acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ALOGPS
logP-1.4ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.15ChemAxon
pKa (Strongest Basic)8.21ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area176.33 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity105.93 m³·mol⁻¹ChemAxon
Polarizability42.07 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+197.01630932474
DeepCCS[M-H]-194.63230932474
DeepCCS[M-2H]-227.98930932474
DeepCCS[M+Na]+203.56530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acidCC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C14669.9Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acidCC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C12592.9Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acidCC(C)C(N)C(=O)NC(C)C(=O)N(C(CC(O)=O)C(O)=O)C(=O)OCC1=CC=CC=C13134.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3145.9Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3067.8Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C4154.6Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3107.2Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3173.0Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4754.5Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #3CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C3191.4Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #3CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C3139.9Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #3CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C4242.1Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O3297.7Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O3176.8Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O4309.7Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #5CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3193.3Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #5CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C3116.1Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #5CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C4174.5Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C3295.0Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C3153.4Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C4248.7Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3373.3Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3245.3Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4327.4Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3161.7Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3151.2Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #1CC(C)C(N[Si](C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3900.1Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3280.8Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3185.5Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C3964.5Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3344.7Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3267.1Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4057.8Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3338.7Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3245.2Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3995.3Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,5TMS,isomer #1CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3363.1Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,5TMS,isomer #1CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3290.1Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,5TMS,isomer #1CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3755.4Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3777.1Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3545.7Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #1CC(NC(=O)C(N[Si](C)(C)C(C)(C)C)C(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4328.1Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3786.2Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3661.3Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #2CC(C)C(N)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4829.0Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #3CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3828.2Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #3CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3600.2Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #3CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4399.9Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4001.1Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O3602.4Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #4CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O4397.3Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #5CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3831.1Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #5CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3589.3Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #5CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4348.2Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3999.8Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C3590.2Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #6CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C4352.1Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4050.0Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3666.6Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,3TBDMS,isomer #7CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4425.7Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3955.7Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3779.5Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #1CC(C)C(N[Si](C)(C)C(C)(C)C)C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4163.4Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4143.8Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3772.2Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #2CC(NC(=O)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4164.3Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4198.1Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3851.3Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #3CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4242.5Standard polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[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)C4196.5Semi standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[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)C3844.0Standard non polar33892256
(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid,4TBDMS,isomer #4CC(C)C(C(=O)N(C(C)C(=O)N(C(=O)OCC1=CC=CC=C1)C(CC(=O)O)C(=O)O[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)C4197.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9202000000-c1bf0720532b502c83f12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-methylbutanoyl]amino]propanoyl]-phenylmethoxycarbonylamino]butanedioic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]