chempirical

3-Cyanophenylalanine

C10H10N2O2CAS 57213-48-6190.20 g/mol

Open in Covalent MOL file
NOOHNH2
Carboxylic acidNitrilePrimary 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 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3
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
57213-48-6
SMILES
C1=CC(=CC(=C1)C#N)C[C@@H](C(=O)O)N
InChIKey
ZHUOMTMPTNZOJE-VIFPVBQESA-N
InChI
InChI=1S/C10H10N2O2/c11-6-8-3-1-2-7(4-8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1

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Names and synonyms

1 names
  • L-3-Cyanophenylalanine

Work with 3-Cyanophenylalanine

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-Cyano-D-phenylalanine263396-43-6Enantiomer

Similar compounds

(2R)-2-Amino-3-(4-cyanophenyl)propanoic acid263396-44-771 % similar L-M-Tyrosine587-33-768 % similar DL-m-Tyrosine775-06-468 % similar DL-Phenylalanine150-30-164 % similar Phenylalanine63-91-264 % similar D-Phenylalanine673-06-364 % similar 3-Fluoro-D-phenylalanine110117-84-563 % similar 3-Fluoro-L-phenylalanine19883-77-363 % 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 L-4-Cyanophenylalanine167479-78-9 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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