(2R)-2-Amino-3-(4-cyanophenyl)propanoic acid

C₁₀H₁₀N₂O₂CAS 263396-44-7190.20 g/mol

Open in Covalent MOL file

Carboxylic acid Nitrile Primary amine

Properties

Molecular formula: C₁₀H₁₀N₂O₂
Molar mass: 190.20 g/mol
Exact mass: 190.0742 Da
logP: 0.51Crippen estimate
Polar surface area: 87.1 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3
Stereocentres: Rin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H332 Harmful if inhaled100% of notifiers

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

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

263396-44-7

SMILES

C1=CC(=CC=C1C[C@H](C(=O)O)N)C#N

InChIKey

KWIPUXXIFQQMKN-SECBINFHSA-N

InChI

InChI=1S/C10H10N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m1/s1

Weigh it out

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

Names and synonyms

1 names

D-4-Cyanophenylalanine

Work with (2R)-2-Amino-3-(4-cyanophenyl)propanoic 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.

L-4-Cyanophenylalanine167479-78-9Enantiomer

Similar compounds

3-Cyano-D-phenylalanine263396-43-671 % similar 3-Cyanophenylalanine57213-48-671 % similar DL-Phenylalanine150-30-167 % similar Phenylalanine63-91-267 % similar D-Phenylalanine673-06-367 % similar D-Tyrosine556-02-565 % similar DL-Tyrosine556-03-665 % similar Tyrosine60-18-465 % similar

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

Same formula

Methyl 4-amino-6-indolecarboxylate121561-15-7 3-Benzoimidazol-1-yl-propionic acid14840-18-7 Ethyl pyrazolo(1,5-a)pyridine-3-carboxylate16205-44-0 Ethyl 1H-pyrrolo(3,2-b)pyridine-2-carboxylate17288-32-3 1H-Benzoimidazole-2-carboxylic acid ethyl ester1865-09-4 2,3-Dimethyl-5-nitro-1H-indole21296-94-6 1H-Benzimidazole-2-propanoic acid23249-97-0

Elsewhere

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