(3S)-3-amino-3-(4-cyanophenyl)propanoic acid

• ChemBase ID: 293906
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: O=C(O)C[C@H](N)c1ccc(C#N)cc1
• Canonical SMILES: N[C@H](c1ccc(cc1)C#N)CC(=O)O
• InChI: InChI=1S/C10H10N2O2/c11-6-7-1-3-8(4-2-7)9(12)5-10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1
• InChIKey: JFPLLJRLBHIJPS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-cyanophenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(4-cyanophenyl)propanoic acid
• Synonyms: (S)-3-Amino-3-(4-cyanophenyl)propanoic acid; 4-Cyano-L-beta-phenylalanine; H-beta-Phe(4-CN)-OH; (S)-3-Amino-3-(4-cyanophenyl)propionic acid; (S)-3-氨基-3-(4-苯腈基)丙酸

Database IDs

• CAS Number: 718596-77-1
• MDL Number: MFCD04117832
• PubChem SID: 180679437
• PubChem CID: 1491714

CALCULATED PROPERTIES

• Acid pKa: 2.766532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5333827
• LogD (pH = 7.4): -1.534494
• Log P: -1.5329766
• Molar Refractivity: 50.7072 cm^3
• Polarizability: 19.724058 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 95+%