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

• ChemBase ID: 69374
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)([C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
• InChIKey: NBVVKAUSAGHTSU-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-phenylphenyl)propanoic acid
• Synonyms: 4-Phenyl-L-phenylalanine, N-BOC protected; Boc-D-4,4-Biphenylalanine

Database IDs

• CAS Number: 128779-47-5; 147923-08-8
• MDL Number: MFCD00191185; MFCD00191184
• PubChem SID: 162035100
• PubChem CID: 7019133

CALCULATED PROPERTIES

• Acid pKa: 4.1044316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8074236
• LogD (pH = 7.4): 1.1207896
• Log P: 4.216938
• Molar Refractivity: 95.1255 cm^3
• Polarizability: 38.413227 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%