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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:14:33 UTC

Update Date

2021-09-26 23:14:44 UTC

HMDB ID

HMDB0258058

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid

Description

2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review very few articles have been published on 2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-3-[4-[(2s)-2-amino-3-(1h-indol-3-yl)propanoyl]oxyphenyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic 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


  Mrv1652309112121142D          

 27 29  0  0  0  0            999 V2000
    0.1565    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313    0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END

HMDB0258058
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoi...
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8239    0.4824   -0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.5255   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.3888   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.4414   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.3919   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -1.3890    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.4486   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4701   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    0.2558    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.8901    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.2825    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.1110    2.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.7733   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.8586   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    2.0197   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    1.6831   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.3520   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426   -0.4398   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -1.8111   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397   -2.3712   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5617   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.1734   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.5000   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.4965   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.0186    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -0.4711    1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.0776    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361    1.2768    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    0.4806   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.5651   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.0179   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -1.4100   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.1517    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.1395    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.7588    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    1.6509    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.5413    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.7554   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.0830   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    3.0355    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    2.3612    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239   -0.0098   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017   -2.3890   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -3.4467   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.9754   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.2538   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2505   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    0.0759    2.8644 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 22 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END


  Mrv1652309112121142D          

 27 29  0  0  0  0            999 V2000
    0.1565    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6664    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8859    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0789    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155    0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8313    0.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -0.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023    1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.6436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258058

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-16(19(24)25)9-12-5-7-14(8-6-12)27-20(26)17(22)10-13-11-23-18-4-2-1-3-15(13)18/h1-8,11,16-17,23H,9-10,21-22H2,(H,24,25)

> <INCHI_KEY>
BTYZMVFUYKCWBY-UHFFFAOYSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.405

> <EXACT_MASS>
367.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.286426082119334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-0.22430070130640475

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.145666993223053

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.603643144677215

> <JCHEM_PKA_STRONGEST_BASIC>
9.451353313832039

> <JCHEM_POLAR_SURFACE_AREA>
131.43

> <JCHEM_REFRACTIVITY>
99.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258058
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoi...
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8239    0.4824   -0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.5255   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.3888   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.4414   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.3919   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -1.3890    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.4486   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4701   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    0.2558    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.8901    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.2825    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.1110    2.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.7733   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.8586   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    2.0197   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    1.6831   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.3520   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426   -0.4398   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -1.8111   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397   -2.3712   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5617   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.1734   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.5000   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.4965   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.0186    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -0.4711    1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.0776    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361    1.2768    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    0.4806   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.5651   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.0179   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -1.4100   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.1517    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.1395    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.7588    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    1.6509    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.5413    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.7554   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.0830   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    3.0355    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    2.3612    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239   -0.0098   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017   -2.3890   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -3.4467   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.9754   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.2538   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2505   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    0.0759    2.8644 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 22 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  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       0.292   0.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.738   2.128   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.262   3.593   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.244   3.913   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.274   2.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.799   1.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.681   3.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.520   4.926   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.014   5.246   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.015   2.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.349   3.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.682   2.625   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.682   1.085   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       9.016   3.395   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.350   2.625   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.683   3.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.017   2.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.017   1.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.683   0.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.350   1.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.351   0.315   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.684   1.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.018   0.315   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.352   1.085   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.018  -1.225   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      15.684   2.625   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       6.349   4.935   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22                                                            
CONECT   27   11                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258058
HETATM    1  N1  UNL     1       7.824   0.482  -0.335  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.389   0.526  -0.028  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.725  -0.389  -1.023  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.259  -0.441  -0.822  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.637  -1.392  -0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.268  -1.389   0.122  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.466  -0.449  -0.495  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.081  -0.470  -0.319  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.442   0.256   0.736  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.351   0.890   1.472  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.921   0.282   0.990  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.186   1.111   2.137  1.00  0.00           N  
HETATM   13  C9  UNL     1      -2.564   0.773  -0.273  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.040   0.859  -0.187  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.765   2.020  -0.040  1.00  0.00           C  
HETATM   16  N3  UNL     1      -6.080   1.683  -0.003  1.00  0.00           N  
HETATM   17  C12 UNL     1      -6.210   0.352  -0.121  1.00  0.00           C  
HETATM   18  C13 UNL     1      -7.343  -0.440  -0.135  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.196  -1.811  -0.272  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.940  -2.371  -0.390  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.823  -1.562  -0.372  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.942  -0.173  -0.236  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.077   0.500  -1.281  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.436   0.496  -1.435  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.152   0.019   1.329  1.00  0.00           C  
HETATM   26  O3  UNL     1       7.093  -0.471   1.986  1.00  0.00           O  
HETATM   27  O4  UNL     1       4.900   0.078   1.891  1.00  0.00           O  
HETATM   28  H1  UNL     1       8.336   1.277   0.097  1.00  0.00           H  
HETATM   29  H2  UNL     1       7.905   0.481  -1.374  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.012   1.565  -0.130  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.993  -0.018  -2.032  1.00  0.00           H  
HETATM   32  H5  UNL     1       6.144  -1.410  -0.859  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.235  -2.152   0.466  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.770  -2.140   0.746  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.216  -0.759   1.243  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.328   1.651   2.391  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.432   0.541   2.982  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.103   1.755  -0.524  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.240   0.083  -1.089  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.400   3.036   0.036  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.857   2.361   0.101  1.00  0.00           H  
HETATM   42  H15 UNL     1      -8.324  -0.010  -0.044  1.00  0.00           H  
HETATM   43  H16 UNL     1      -8.102  -2.389  -0.278  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.873  -3.447  -0.494  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.829  -1.975  -0.463  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.482   1.254  -1.781  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.930   1.250  -2.060  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.690   0.076   2.864  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3   25   30
CONECT    3    4   31   32
CONECT    4    5    5   24
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   23
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   35
CONECT   12   36   37
CONECT   13   14   38   39
CONECT   14   15   15   22
CONECT   15   16   40
CONECT   16   17   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   23   24   24   46
CONECT   24   47
CONECT   25   26   26   27
CONECT   27   48
END

HMDB0258058
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoi...
 48 50  0  0  0  0  0  0  0  0999 V2000
    7.8239    0.4824   -0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.5255   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -0.3888   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -0.4414   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.3919   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -1.3890    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.4486   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0806   -0.4701   -0.3193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419    0.2558    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3507    0.8901    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211    0.2825    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1856    1.1110    2.1365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5645    0.7733   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400    0.8586   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    2.0197   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0804    1.6831   -0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2095    0.3520   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3426   -0.4398   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955   -1.8111   -0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397   -2.3712   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232   -1.5617   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424   -0.1734   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.5000   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    0.4965   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1523    0.0186    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929   -0.4711    1.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.0776    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361    1.2768    0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054    0.4806   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.5651   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -0.0179   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437   -1.4100   -0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -2.1517    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.1395    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162   -0.7588    1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    1.6509    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4316    0.5413    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030    1.7554   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    0.0830   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3999    3.0355    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8573    2.3612    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3239   -0.0098   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1017   -2.3890   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -3.4467   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -1.9754   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824    1.2538   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.2505   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895    0.0759    2.8644 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  7 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  2  0
 25 27  1  0
 24  4  1  0
 22 14  1  0
 22 17  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoate	Generator
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoate	Generator

Chemical Formula

C₂₀H₂₁N₃O₄

Average Molecular Weight

367.405

Monoisotopic Molecular Weight

367.153206168

IUPAC Name

2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

Traditional Name

2-amino-3-(4-{[2-amino-3-(1H-indol-3-yl)propanoyl]oxy}phenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1

InChI Identifier

InChI=1S/C20H21N3O4/c21-16(19(24)25)9-12-5-7-14(8-6-12)27-20(26)17(22)10-13-11-23-18-4-2-1-3-15(13)18/h1-8,11,16-17,23H,9-10,21-22H2,(H,24,25)

InChI Key

BTYZMVFUYKCWBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

4-phenylpyridine
N-phenylurea
Naphthyridine
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Pyridinone
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Lactam
Urea
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.18	ALOGPS
logP	-0.22	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.6	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	131.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	39.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	216.729	30932474
DeepCCS	[M+Na]+	191.957	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid	NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1	4692.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid	NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1	3036.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid	NC(CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(O)=O)C=C1	3594.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	3493.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	3238.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	4666.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	3509.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	3270.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #2	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	4654.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1	3532.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1	3197.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1	4963.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	3542.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	3341.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	4637.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	3698.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	3337.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #5	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	5017.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	3609.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	3276.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	4852.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	3682.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	3359.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #7	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	4850.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	3591.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	3292.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	4739.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3456.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3322.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4223.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	3661.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	3389.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C	4504.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3620.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3338.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4472.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	3496.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	3229.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C	4364.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3639.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3371.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4464.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	3507.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	3233.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1	4355.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3635.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3436.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4385.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	3532.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	3328.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C)C=C1)C(=O)O	4327.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	3644.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	3426.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	4417.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	3708.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	3390.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C	4641.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3601.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3411.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	4067.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3465.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	3264.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1	4011.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3601.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3414.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4063.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3620.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3324.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4242.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3641.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3335.1	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4238.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3816.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3528.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	4220.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3634.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3422.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4163.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	3659.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	3415.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O	4192.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3802.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3505.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3933.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3622.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3370.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3912.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3619.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3362.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3909.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3830.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3515.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	4051.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3832.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3464.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C)[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3824.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4023.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3631.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4665.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4040.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3662.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4658.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1	4010.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1	3568.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1	4900.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4063.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3708.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4647.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4233.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	3691.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4875.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	4070.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	3630.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1	4793.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4243.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3689.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4746.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	4053.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	3640.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O	4710.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4172.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3864.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4382.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4390.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3813.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4539.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4374.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3845.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=C[NH]C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4512.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4136.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3725.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4471.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4390.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3871.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4510.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4158.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3728.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4467.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4428.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3923.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4466.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4182.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3810.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4464.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4426.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3925.1	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4491.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4401.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	3843.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(C(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N)C(=O)O)C=C1)[Si](C)(C)C(C)(C)C	4635.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4504.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4072.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4254.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4248.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	3910.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C1	4249.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4515.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4068.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=C[NH]C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4254.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4490.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3909.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4376.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4526.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3918.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4377.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4766.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4130.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=C[NH]C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4328.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4543.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3993.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4327.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4546.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4014.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4348.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-1900000000-7d096d1c2ffc88af7d0f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid (HMDB0258058)

MOL for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D MOL for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D SDF for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D-SDF for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

PDB for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D PDB for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

SMILES for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

INCHI for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

Structure for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

3D Structure for HMDB0258058 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra