(βS)-β-Amino-3-fluorobenzenebutanoic acid

C₁₀H₁₂FNO₂CAS 270596-50-4197.21 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₂FNO₂
Molar mass: 197.21 g/mol
Exact mass: 197.0852 Da
logP: 1.17Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270596-50-4

SMILES

N[C@H](CC(=O)O)Cc1cccc(F)c1

InChIKey

UVEHSQZQGJXLEV-VIFPVBQESA-N

InChI

InChI=1S/C10H12FNO2/c11-8-3-1-2-7(4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

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Names and synonyms

1 names

Benzenebutanoic acid, β-amino-3-fluoro-, (βS)-

Work with (βS)-β-Amino-3-fluorobenzenebutanoic 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

β-Aminobenzenebutanoic acid15099-85-168 % similar (S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-263 % similar (βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-662 % similar (βS)-β-Amino-3,4-dichlorobenzenebutanoic acid270063-50-862 % similar 3-Fluorophenylacetic acid331-25-961 % similar 3-Fluoro-D-phenylalanine110117-84-560 % similar β-Amino-3-fluorobenzenepropanoic acid117391-51-260 % similar 3-Fluoro-L-phenylalanine19883-77-360 % similar

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

Elsewhere

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