β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic acid

C₁₁H₁₂ClNO₃CAS 1141-23-7241.67 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₁₁H₁₂ClNO₃
Molar mass: 241.67 g/mol
Exact mass: 241.0506 Da
Melting point: 170–171 °C
logP: 2.82Crippen estimate
Polar surface area: 81.4 Å²
H-bond donors / acceptors: 3 / 2
Rotatable bonds: 5

Identifiers

CAS number

1141-23-7

SMILES

N=C(O)CC(CC(=O)O)c1ccc(Cl)cc1

InChIKey

NLCJVRPOYTZTMS-UHFFFAOYSA-N

InChI

InChI=1S/C11H12ClNO3/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H2,13,14)(H,15,16)

Weigh it out

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

Names and synonyms

3 names

Benzenepropanoic acid, β-(2-amino-2-oxoethyl)-4-chloro-
Glutaramic acid, 3-(p-chlorophenyl)-
3-(p-Chlorophenyl)glutaramic acid

Work with β-(2-Amino-2-oxoethyl)-4-chlorobenzenepropanoic 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-(4-Chlorophenyl)pentanedioic acid35271-74-079 % similar Baclofen1134-47-065 % similar (-)-Baclofen69308-37-865 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-356 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-456 % similar 3-Phenylglutaric acid4165-96-253 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-348 % similar trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid49708-81-847 % similar

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

Same formula

N-(2-Chloroacetyl)phenylalanine7765-11-9

Elsewhere

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