(βS)-β-Amino-3,4-dichlorobenzenebutanoic acid

C₁₀H₁₁Cl₂NO₂CAS 270063-50-8248.10 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₁Cl₂NO₂
Molar mass: 248.10 g/mol
Exact mass: 247.0167 Da
logP: 2.34Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

270063-50-8

SMILES

N[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1

InChIKey

MVUQWYZNNRALPX-ZETCQYMHSA-N

InChI

InChI=1S/C10H11Cl2NO2/c11-8-2-1-6(4-9(8)12)3-7(13)5-10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1

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Names and synonyms

1 names

Benzenebutanoic acid, β-amino-3,4-dichloro-, (βS)-

Work with (βS)-β-Amino-3,4-dichlorobenzenebutanoic 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

(βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-367 % similar (βS)-β-Amino-2-chlorobenzenebutanoic acid270596-36-663 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-462 % similar 3,4-Dichlorophenylacetic acid5807-30-761 % similar 3-Amino-3-(3,4-dichloro-phenyl)-propionic acid117391-57-860 % similar 3,4-Dichloro-D-phenylalanine52794-98-660 % similar 3,4-Dichloro-L-phenylalanine52794-99-760 % similar β-Aminobenzenebutanoic acid15099-85-159 % similar

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

Same formula

(βR)-β-Amino-3,4-dichlorobenzenebutanoic acid269396-55-6 (βS)-β-Amino-2,4-dichlorobenzenebutanoic acid270063-47-3

Elsewhere

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