chempirical

(-)-3-Amino-3-phenylpropanoic acid

C9H11NO2CAS 40856-44-8165.19 g/mol

Open in Covalent MOL file
H2NOHO
Carboxylic acidPrimary amine

Properties

Molecular formula
C9H11NO2
Molar mass
165.19 g/mol
Exact mass
165.0790 Da
Melting point
251–253 °C
logP
1.16Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
40856-44-8
SMILES
N[C@@H](CC(=O)O)c1ccccc1
InChIKey
UJOYFRCOTPUKAK-QMMMGPOBSA-N
InChI
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • Benzenepropanoic acid, β-amino-, (βS)-
  • Benzenepropanoic acid, β-amino-, (S)-
  • (βS)-β-Aminobenzenepropanoic acid
  • (S)-3-Amino-3-phenylpropionic acid
  • (-)-β-Aminobenzenepropanoic acid
  • D-3-Amino-3-phenylpropionic acid
  • (S)-3-Amino-3-phenylpropanoic acid
  • (S)-β-Phenylalanine
  • (3S)-3-Amino-3-phenylpropanoic acid

Work with (-)-3-Amino-3-phenylpropanoic 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.

(+)-3-Amino-3-phenylpropanoic acid13921-90-9Enantiomer DL-β-Phenylalanine614-19-7Stereo not defined (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-3Salt, enantiomer (3S)-3-Amino-3-phenylpropanoic acid hydrochloride83649-47-2Salt

Similar compounds

3-Amino-3-(3-methylphenyl)propanoic acid68208-17-369 % similar (S)-3-Amino-3-(4-chloro-phenyl)-propionic acid131690-60-368 % similar (βR)-β-Amino-4-chlorobenzenepropanoic acid131690-61-468 % similar (R)-3-Amino-3-(4-fluorophenyl)-propionic acid151911-23-868 % similar (3S)-3-Amino-3-(4-fluorophenyl)propanoic acid151911-33-068 % similar 3-Amino-3-(4-chlorophenyl)propionic acid19947-39-868 % similar (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-368 % similar 3-Amino-3-(4-fluorophenyl)propanoic acid325-89-368 % similar

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

Same formula

Ethyl N-phenylcarbamate101-99-5 Metolcarb1129-41-5 2-Amino-2-(4-methylphenyl)acetic acid13227-01-5 2-Amino-3,5-dimethylbenzoic acid14438-32-5 1,3-Benzodioxole-5-ethanamine1484-85-1 DL-Phenylalanine150-30-1 4-Acetaminobenzyl alcohol16375-88-5

Elsewhere

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