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

• ChemBase ID: 809731
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)([C@@H](CCc1ccccc1c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)CCc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(19(23)24)14-13-16-11-7-8-12-17(16)15-9-5-4-6-10-15/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: XCNXIZNWDOGGQH-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(2-phenylphenyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-(2-phenylphenyl)butanoic acid
• Synonyms: (R)-4-BIPHENYL-2-YL-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2215667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3632102
• LogD (pH = 7.4): 1.6428397
• Log P: 4.6615067
• Molar Refractivity: 99.7265 cm^3
• Polarizability: 40.257706 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%