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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:40:51 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260141

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid

Description

2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-3-[4-[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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


  Mrv1652309122101412D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0260141
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophen...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8339   -0.9740   -1.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -0.7447   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.4085    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8441    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.2226    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.7473    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.2012    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.6882   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.1765    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -0.7319    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    0.6761    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.7003   -0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.4992    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -0.2102   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    0.1265   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.3971   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.3283   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385    0.5945   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.0090    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.2777    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.8654   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -1.6287   -1.7635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -1.4010   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    0.7101    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.0939    1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.6226   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.2352   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.2292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -1.1852   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -1.2684    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.4956    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.6404    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.5807    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.1339    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.5937   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.8502   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.0186   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.2357    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.1979   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.6609   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2801    0.5509    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913   -0.0579    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.5385    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.2374   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    2.6023   -0.8027 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  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 26 45  1  0
M  END


  Mrv1652309122101412D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260141

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(Cl)=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClN2O5/c19-13-7-11(9-14(20)17(23)24)3-6-16(13)26-18(25)15(21)8-10-1-4-12(22)5-2-10/h1-7,14-15,22H,8-9,20-21H2,(H,23,24)

> <INCHI_KEY>
PMRQBAYSDXCJKV-UHFFFAOYSA-N

> <FORMULA>
C18H19ClN2O5

> <MOLECULAR_WEIGHT>
378.81

> <EXACT_MASS>
378.0982494

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04207903502894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.042341010356964755

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.771150931968632

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3670884908406151

> <JCHEM_PKA_STRONGEST_BASIC>
9.16751834284864

> <JCHEM_POLAR_SURFACE_AREA>
135.87

> <JCHEM_REFRACTIVITY>
95.50699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260141
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophen...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8339   -0.9740   -1.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -0.7447   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.4085    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8441    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.2226    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.7473    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.2012    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.6882   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.1765    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -0.7319    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    0.6761    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.7003   -0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.4992    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -0.2102   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    0.1265   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.3971   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.3283   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385    0.5945   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.0090    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.2777    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.8654   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -1.6287   -1.7635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -1.4010   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    0.7101    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.0939    1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.6226   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.2352   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.2292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -1.1852   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -1.2684    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.4956    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.6404    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.5807    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.1339    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.5937   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.8502   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.0186   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.2357    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.1979   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.6609   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2801    0.5509    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913   -0.0579    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.5385    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.2374   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    2.6023   -0.8027 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  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   24 Cl   UNK     0       8.002  -3.080   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   13                                                            
CONECT   25    8                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0260141
HETATM    1  N1  UNL     1       5.834  -0.974  -1.634  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.318  -0.745  -0.273  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.340  -1.409   0.650  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.981  -0.844   0.494  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.581   0.223   1.262  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.294   0.747   1.103  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.431   0.201   0.186  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.156   0.688  -0.001  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.902   0.176   0.739  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.658  -0.732   1.572  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.307   0.676   0.569  1.00  0.00           C  
HETATM   12  N2  UNL     1      -2.275   1.700  -0.442  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.149  -0.499   0.203  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.567  -0.210  -0.009  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.047   0.127  -1.250  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.409   0.397  -1.415  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.271   0.328  -0.342  1.00  0.00           C  
HETATM   18  O3  UNL     1      -8.638   0.594  -0.480  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.799  -0.009   0.910  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.434  -0.278   1.062  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.859  -0.865  -0.568  1.00  0.00           C  
HETATM   22 CL1  UNL     1       0.829  -1.629  -1.763  1.00  0.00          CL  
HETATM   23  C17 UNL     1       3.135  -1.401  -0.424  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.420   0.710   0.004  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.832   1.094   1.110  1.00  0.00           O  
HETATM   26  O5  UNL     1       6.056   1.623  -0.968  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.200  -0.235  -1.957  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.600  -1.229  -2.276  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.331  -1.185  -0.145  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.709  -1.268   1.705  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.374  -2.496   0.449  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.271   0.640   1.980  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.037   1.581   1.730  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.584   1.134   1.524  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.886   2.594  -0.067  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.220   1.850  -0.885  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.736  -1.019  -0.674  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.056  -1.236   1.054  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.428   0.198  -2.132  1.00  0.00           H  
HETATM   40  H14 UNL     1      -6.796   0.661  -2.379  1.00  0.00           H  
HETATM   41  H15 UNL     1      -9.280   0.551   0.282  1.00  0.00           H  
HETATM   42  H16 UNL     1      -7.491  -0.058   1.740  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.117  -0.538   2.070  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.485  -2.237  -1.008  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.978   2.602  -0.803  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   24   29
CONECT    3    4   30   31
CONECT    4    5    5   23
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   21
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   13   34
CONECT   12   35   36
CONECT   13   14   37   38
CONECT   14   15   15   20
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   19
CONECT   18   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22   23   23
CONECT   23   44
CONECT   24   25   25   26
CONECT   26   45
END

HMDB0260141
     RDKit          3D
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophen...
 45 46  0  0  0  0  0  0  0  0999 V2000
    5.8339   -0.9740   -1.6340 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3184   -0.7447   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -1.4085    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9808   -0.8441    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.2226    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.7473    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    0.2012    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.6882   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.1765    0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6575   -0.7319    1.5720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069    0.6761    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.7003   -0.4420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -0.4992    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -0.2102   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475    0.1265   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091    0.3971   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2711    0.3283   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6385    0.5945   -0.4797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7995   -0.0090    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4345   -0.2777    1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587   -0.8654   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290   -1.6287   -1.7635 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1355   -1.4010   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    0.7101    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.0939    1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    1.6226   -0.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000   -0.2352   -1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999   -1.2292   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -1.1852   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -1.2684    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743   -2.4956    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.6404    1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    1.5807    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845    1.1339    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    2.5937   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    1.8502   -0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362   -1.0186   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.2357    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.1979   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963    0.6609   -2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2801    0.5509    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4913   -0.0579    1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -0.5385    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -2.2374   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    2.6023   -0.8027 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  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 23 44  1  0
 26 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoate	Generator
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoate	Generator

Chemical Formula

C₁₈H₁₉ClN₂O₅

Average Molecular Weight

378.81

Monoisotopic Molecular Weight

378.0982494

IUPAC Name

2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid

Traditional Name

2-amino-3-(4-{[2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}-3-chlorophenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC(Cl)=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H19ClN2O5/c19-13-7-11(9-14(20)17(23)24)3-6-16(13)26-18(25)15(21)8-10-1-4-12(22)5-2-10/h1-7,14-15,22H,8-9,20-21H2,(H,23,24)

InChI Key

PMRQBAYSDXCJKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
3-phenylpropanoic-acid
Phenol ester
Amphetamine or derivatives
Alpha-amino acid
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Halobenzene
Fatty acid ester
Chlorobenzene
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Amino acid
Carboxylic acid ester
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-0.23	ALOGPS
logP	-0.042	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.37	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.87 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	95.51 m³·mol⁻¹	ChemAxon
Polarizability	38.04 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	185.685	32859911
AllCCS	[M+H-H2O]+	183.06	32859911
AllCCS	[M+Na]+	188.794	32859911
AllCCS	[M+NH4]+	188.102	32859911
AllCCS	[M-H]-	184.943	32859911
AllCCS	[M+Na-2H]-	185.188	32859911
AllCCS	[M+HCOO]-	185.598	32859911
DeepCCS	[M+H]+	186.25	30932474
DeepCCS	[M-H]-	183.753	30932474
DeepCCS	[M-2H]-	218.349	30932474
DeepCCS	[M+Na]+	194.64	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid	NC(CC1=CC(Cl)=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)C(O)=O	4421.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid	NC(CC1=CC(Cl)=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)C(O)=O	3229.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid	NC(CC1=CC(Cl)=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C=C1)C(O)=O	3521.7	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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C	3237.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C	2987.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C	4178.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	3402.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	3183.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	4292.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1Cl	3264.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1Cl	2989.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C1Cl	4173.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N[Si](C)(C)C)C(Cl)=C1)C(=O)O	3307.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N[Si](C)(C)C)C(Cl)=C1)C(=O)O	3074.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N[Si](C)(C)C)C(Cl)=C1)C(=O)O	4107.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3436.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3130.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	4445.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)C=C1	3418.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)C=C1	3131.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)C=C1	4311.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	3207.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	3054.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	4077.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3321.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3123.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	4429.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3351.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3124.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4412.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3420.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3196.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	4262.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	3272.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	3041.1	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C1Cl	3753.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3376.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3091.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	4063.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3399.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3093.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4059.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3428.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3165.1	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3927.1	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	3429.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	3161.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O	3953.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3318.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3154.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3914.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3336.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3153.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3918.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C	3579.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C	3296.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TMS,isomer #8	C[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C	4090.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3400.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3148.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C	3627.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3409.1	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3150.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)OC1=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3627.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3630.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3263.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2Cl)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3785.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3575.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3261.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3762.7	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3643.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3262.3	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C	3541.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4002.8	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3540.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4301.5	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4143.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	3684.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4339.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1Cl	4026.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1Cl	3540.7	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)OC1=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C1Cl	4298.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4127.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	3606.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4254.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4209.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3629.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)OC2=CC=C(CC(N)C(=O)O)C=C2Cl)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4476.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	4195.3	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	3620.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)OC2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2Cl)C=C1	4376.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	3909.7	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	3591.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	4205.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3630.0	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4423.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4082.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	3623.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4413.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	4137.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	3676.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	4312.3	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	4222.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	3716.6	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	4016.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4339.5	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3742.8	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(OC(=O)C(N)CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4205.0	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4366.0	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	3745.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4204.6	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	4436.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	3790.2	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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=C1Cl	4098.9	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4448.6	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	3799.1	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O	4119.4	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4255.4	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3795.5	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4090.8	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	4258.2	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	3796.9	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)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=C1Cl	4094.2	Standard polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4500.9	Semi standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3870.4	Standard non polar	33892256
(2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(OC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(Cl)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4184.8	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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-2d8117dfe40a4deaa7f5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_5) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_6) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_7) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TMS_2_8) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_5) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_6) - 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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid (HMDB0260141)

MOL for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

3D MOL for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

3D SDF for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

3D-SDF for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

PDB for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

3D PDB for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

SMILES for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

INCHI for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

Structure for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

3D Structure for HMDB0260141 ((2S)-2-Amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-3-chlorophenyl]propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra