(2R)-2-amino-3-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenyl}phenyl)propanoic acid

• ChemBase ID: 816331
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N[C@H](Cc1ccc(cc1)c1ccc(C[C@@H](N)C(=O)O)cc1)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)Cc1ccc(cc1)c1ccc(cc1)C[C@H](C(=O)O)N
• InChI: InChI=1S/C18H20N2O4/c19-15(17(21)22)9-11-1-5-13(6-2-11)14-7-3-12(4-8-14)10-16(20)18(23)24/h1-8,15-16H,9-10,19-20H2,(H,21,22)(H,23,24)/t15-,16-/m1/s1
• InChIKey: SFFJTJAQSFLYFG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenyl}phenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(4-{4-[(2R)-2-amino-2-carboxyethyl]phenyl}phenyl)propanoic acid
• Synonyms: D-4,4'-BIPHENYLALANINE; L-4,4'-BIPHENYLALANINE

Database IDs

• CAS Number: 170080-13-4; 155760-02-4

CALCULATED PROPERTIES

• Acid pKa: 2.16329
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.695137
• LogD (pH = 7.4): -2.701782
• Log P: -2.694884
• Molar Refractivity: 89.3108 cm^3
• Polarizability: 36.387432 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%