chempirical

(S)-4-Amino-3-phenylbutanoic acid

C10H13NO2CAS 62596-63-8179.22 g/mol

Open in Covalent MOL file
OOHNH2
Carboxylic acidPrimary amine

Properties

Molecular formula
C10H13NO2
Molar mass
179.22 g/mol
Exact mass
179.0946 Da
logP
1.20Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
62596-63-8
SMILES
C1=CC=C(C=C1)[C@H](CC(=O)O)CN
InChIKey
DAFOCGYVTAOKAJ-SECBINFHSA-N
InChI
InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1

Weigh it out

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

Work with (S)-4-Amino-3-phenylbutanoic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(R)-4-Amino-3-phenylbutanoic acid35568-36-6Enantiomer Phenibut1078-21-3Stereo not defined 4-Amino-3-phenylbutyric acid hydrochloride3060-41-1Salt, stereo not defined

Similar compounds

3-Phenylglutaric acid4165-96-277 % similar Baclofen1134-47-069 % similar (S)-Baclofen66514-99-669 % similar (R)-4-Amino-3-P-tolylbutanoic acid67112-56-569 % similar (S)-4-Amino-3-P-tolylbutanoic acid67112-57-669 % similar (-)-Baclofen69308-37-869 % similar (R)-4-Amino-3-(4-fluorophenyl)butanoic acid741217-33-469 % similar (S)-4-Amino-3-(4-fluorophenyl)butanoic acid747371-90-069 % 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 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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