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

C₉H₁₁NO₂CAS 13921-90-9165.19 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₉H₁₁NO₂
Molar mass: 165.19 g/mol
Exact mass: 165.0790 Da
Melting point: 242–246 °C
logP: 1.16Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Danger

H228 Flammable solid33.3% of notifiers
H252 Self-heating in large quantities; may catch fire33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P235, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P407, P410, P413, P420, P501

Identifiers

CAS number

13921-90-9

SMILES

N[C@H](CC(=O)O)c1ccccc1

InChIKey

UJOYFRCOTPUKAK-MRVPVSSYSA-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-/m1/s1

Weigh it out

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

Names and synonyms

11 names

Benzenepropanoic acid, β-amino-, (βR)-
Hydrocinnamic acid, β-amino-, L-
Benzenepropanoic acid, β-amino-, (R)-
(βR)-β-Aminobenzenepropanoic acid
L-β-Phenyl-β-alanine
L-3-Amino-3-phenylpropionic acid
(R)-3-Amino-3-phenylpropionic acid
(R)-3-Amino-3-phenylpropanoic acid
(R)-β-Phenylalanine
(R)-3-Phenyl-β-alanine
(3R)-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 acid40856-44-8Enantiomer DL-β-Phenylalanine614-19-7Stereo not defined (3R)-3-Amino-3-phenylpropanoic acid hydrochloride83649-48-3Salt (3S)-3-Amino-3-phenylpropanoic acid hydrochloride83649-47-2Salt, enantiomer

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 3-(3-Aminophenyl)propionic acid1664-54-6

Elsewhere

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