(2R)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid

• ChemBase ID: 797084
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C(=O)([C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H19NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m1/s1
• InChIKey: GUWSQYJXSRIJCI-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-4-phenylbutanoic acid
• Synonyms: (R)-2-(((Benzyloxy)carbonyl)aMino)-4-phenylbutanoic acid

Database IDs

• CAS Number: 138812-70-1

CALCULATED PROPERTIES

• Acid pKa: 3.9390705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1167345
• LogD (pH = 7.4): 0.49182636
• Log P: 3.6847947
• Molar Refractivity: 85.3973 cm^3
• Polarizability: 33.38274 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%