chempirical

(S)-3-Amino-3-(4-chloro-phenyl)-propionic acid

C9H10ClNO2CAS 131690-60-3199.63 g/mol

Open in Covalent MOL file
OHOH2NCl
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H10ClNO2
Molar mass
199.63 g/mol
Exact mass
199.0400 Da
logP
1.81Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
131690-60-3
SMILES
C1=CC(=CC=C1[C@H](CC(=O)O)N)Cl
InChIKey
BXGDBHAMTMMNTO-QMMMGPOBSA-N
InChI
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

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Names and synonyms

1 names
  • (3S)-3-Amino-3-(4-chlorophenyl)propanoic acid

Work with (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-970 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-968 % similar 3-(4-Chlorophenyl)pentanedioic acid35271-74-068 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-868 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-367 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-866 % similar Baclofen1134-47-063 % similar β-Amino-4-ethylbenzenepropanoic acid117391-52-363 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Chloro-L-phenylalanine103616-89-3 (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4 (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-8 Methyl (αS)-α-amino-2-chlorobenzeneacetate141109-14-0 Methyl (αR)-α-amino-2-chlorobenzeneacetate141109-16-2 4-Chloro-L-phenylalanine14173-39-8 2-Chloro-N-(4-methoxyphenyl)acetamide22303-36-2 (R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-2

Elsewhere

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