(βS)-β-Amino-2,4-dichlorobenzenebutanoic acid

C₁₀H₁₁Cl₂NO₂CAS 270063-47-3248.10 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

270063-47-3

SMILES

N[C@H](CC(=O)O)Cc1ccc(Cl)cc1Cl

InChIKey

TYJLKWUTGBOOBY-QMMMGPOBSA-N

InChI

InChI=1S/C10H11Cl2NO2/c11-7-2-1-6(9(12)4-7)3-8(13)5-10(14)15/h1-2,4,8H,3,5,13H2,(H,14,15)/t8-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

Benzenebutanoic acid, β-amino-2,4-dichloro-, (βS)-

Work with (βS)-β-Amino-2,4-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-2-chlorobenzenebutanoic acid270596-36-673 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-363 % similar 2,4-Dichlorophenylacetic acid19719-28-963 % similar 2,4-Dichloro-D-phenylalanine114872-98-961 % similar (βR)-β-Amino-1-naphthalenebutanoic acid269398-88-153 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-350 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-450 % similar (R)-3-Amino-3-(3-chlorophenyl)propanoic acid262429-49-250 % 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-3,4-dichlorobenzenebutanoic acid270063-50-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook