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

• ChemBase ID: 809739
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)([C@H](CCc1cccc(c1)c1ccccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(19(23)24)13-12-15-8-7-11-17(14-15)16-9-5-4-6-10-16/h4-11,14,18H,12-13H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
• InChIKey: KCKKEDSHPGWRCA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(3-phenylphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(3-phenylphenyl)butanoic acid
• Synonyms: (S)-4-BIPHENYL-3-YL-2-TERT-BUTOXYCARBONYLAMINO-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.1526203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.297882
• LogD (pH = 7.4): 1.5963786
• Log P: 4.6615067
• Molar Refractivity: 99.7265 cm^3
• Polarizability: 40.25729 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%