(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid

• ChemBase ID: 795749
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: N([C@@H](CC(=O)O)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m0/s1
• InChIKey: LDRWTKQWSXGSTM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-4-(benzyloxy)-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoic acid
• Synonyms: Boc-L-Aspartic acid 1-benzyl ester

Database IDs

• CAS Number: 30925-18-9

CALCULATED PROPERTIES

• Polarizability: 32.006542 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 4.212156
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8347537
• LogD (pH = 7.4): -0.8832076
• Log P: 2.1419413
• Molar Refractivity: 80.7874 cm^3

PROPERTIES

Product Information

• Purity: 98%