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

• ChemBase ID: 815953
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: N([C@H](Cc1ccc(cc1)c1ccc(C[C@@H](N)C(=O)O)cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(cc1)c1ccc(cc1)C[C@H](C(=O)O)N
• InChI: InChI=1S/C23H28N2O6/c1-23(2,3)31-22(30)25-19(21(28)29)13-15-6-10-17(11-7-15)16-8-4-14(5-9-16)12-18(24)20(26)27/h4-11,18-19H,12-13,24H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m1/s1
• InChIKey: CSIAAEDJEWPQTK-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 147923-08-8; 128779-47-5

CALCULATED PROPERTIES

• Acid pKa: 2.4541118
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.35424015
• LogD (pH = 7.4): -2.0431383
• Log P: 0.94513005
• Molar Refractivity: 114.1838 cm^3
• Polarizability: 45.97596 Å^3
• Polar Surface Area: 138.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%