(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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-4Enantiomer 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-8Stereo not defined

Similar compounds

(R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-270 % similar 3-Amino-3-(3-chlorophenyl)propanoic acid68208-21-970 % similar (+)-3-Amino-3-phenylpropanoic acid13921-90-968 % similar 3-(4-Chlorophenyl) glutarate35271-74-068 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-868 % similar DL-β-Phenylalanine614-19-768 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-867 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-067 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-L-phenylalanine103616-89-3 (2R)-2-Amino-3-(4-chlorophenyl)propanoic acid14091-08-8 Methyl (alphaS)-alpha-amino-2-chlorobenzeneacetate141109-14-0 Methyl (2R)-2-amino-2-(2-chlorophenyl)acetate141109-16-2 4-Chloro-L-phenylalanine14173-39-8 2-Chloro-N-(4-methoxyphenyl)acetamide22303-36-2

Elsewhere

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