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

• ChemBase ID: 809745
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(19(23)24)14-11-15-9-12-17(13-10-15)16-7-5-4-6-8-16/h4-10,12-13,18H,11,14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
• InChIKey: UPACQYLIXDVEBF-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.1106815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2579536
• LogD (pH = 7.4): 1.5693123
• Log P: 4.6615067
• Molar Refractivity: 99.7265 cm^3
• Polarizability: 40.257145 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%