(2R)-2-amino-3-(4-phenylphenyl)propanoic acid

• ChemBase ID: 77389
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H15NO2/c16-14(15(17)18)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9,14H,10,16H2,(H,17,18)/t14-/m1/s1
• InChIKey: JCZLABDVDPYLRZ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-phenylphenyl)propanoic acid
• Synonyms: 4-Phenyl-D-phenyalanine

Database IDs

• CAS Number: 170080-13-4
• MDL Number: MFCD01318879
• PubChem SID: 162042262
• PubChem CID: 7006711

CALCULATED PROPERTIES

• Acid pKa: 2.4873178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46268213
• LogD (pH = 7.4): 0.4593772
• Log P: 0.46282044
• Molar Refractivity: 70.2525 cm^3
• Polarizability: 28.879473 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant