chempirical

(3S)-3-Amino-3-(4-fluorophenyl)propanoic acid

C9H10FNO2CAS 151911-33-0183.18 g/mol

Open in Covalent MOL file
OHOH2NF
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H10FNO2
Molar mass
183.18 g/mol
Exact mass
183.0696 Da
logP
1.30Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
151911-33-0
SMILES
C1=CC(=CC=C1[C@H](CC(=O)O)N)F
InChIKey
CPGFMWPQXUXQRX-QMMMGPOBSA-N
InChI
InChI=1S/C9H10FNO2/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
  • (S)-3-Amino-3-(4-fluoro-phenyl)-propionic acid

Work with (3S)-3-Amino-3-(4-fluorophenyl)propanoic 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-phenylpropanoic acid13921-90-968 % similar (-)-3-Amino-3-phenylpropanoic acid40856-44-868 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-367 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-467 % similar 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-867 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-367 % similar β-Amino-4-ethylbenzenepropanoic acid117391-52-363 % similar (S)-3-Amino-3-(4-methoxy-phenyl)-propionic acid131690-56-762 % similar

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

Same formula

3-Fluoro-D-phenylalanine110117-84-5 4-Fluoro-L-phenylalanine1132-68-9 4-Fluoro-N-methoxy-N-methylbenzamide116332-54-8 β-Amino-3-fluorobenzenepropanoic acid117391-51-2 (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-8 4-Fluoro-D-phenylalanine18125-46-7 3-Fluoro-L-phenylalanine19883-77-3 2-Fluoro-L-phenylalanine19883-78-4

Elsewhere

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