β-Aminobenzenebutanoic acid

C₁₀H₁₃NO₂CAS 15099-85-1179.22 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₁₀H₁₃NO₂
Molar mass: 179.22 g/mol
Exact mass: 179.0946 Da
Melting point: 226 °C
logP: 1.03Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 4

Identifiers

CAS number

15099-85-1

SMILES

NC(CC(=O)O)Cc1ccccc1

InChIKey

OFVBLKINTLPEGH-UHFFFAOYSA-N

InChI

InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

Weigh it out

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

Names and synonyms

5 names

Benzenebutanoic acid, β-amino-
3-Benzyl-β-alanine
NSC 127002
NSC 127018
3-Amino-4-phenylbutanoic acid

Work with β-Aminobenzenebutanoic 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

(S)-3-Amino-4-phenylbutyric acid hydrochloride138165-77-290 % similar (βS)-β-Amino-4-chlorobenzenebutanoic acid270596-41-369 % similar (βS)-β-Amino-3-fluorobenzenebutanoic acid270596-50-468 % similar (βS)-β-Amino-3-thiophenebutanoic acid270262-99-264 % similar Benzylsuccinic acid36092-42-961 % similar (2S)-2-(Phenylmethyl)butanedioic acid3972-36-961 % similar Benzylsuccinic acid884-33-361 % similar (βR)-β-Amino-1-naphthalenebutanoic acid269398-88-161 % similar

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

Same formula

Methyl N,N-dimethylanthranilate10072-05-6 Dl-homophenylalanine1012-05-1 Phenibut1078-21-3 Dl-α-methylphenylalanine1132-26-9 3-Methylphenylalanine114926-37-3 3-Methyl-D-phenylalanine114926-39-5 4-((2-Hydroxyethyl)(methyl)amino)benzaldehyde1201-91-8 Propham122-42-9

Elsewhere

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