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

• ChemBase ID: 106107
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H19NO6/c21-17(22)11-16(18(23)25-12-14-7-3-1-4-8-14)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,21,22)/t16-/m0/s1
• InChIKey: UYOZWZKJQRBZRH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(benzyloxy)-3-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-4-(benzyloxy)-3-{[(benzyloxy)carbonyl]amino}-4-oxobutanoic acid
• Synonyms: 1-Benzyl N-Carbobenzyloxy-L-aspartate; 1-Benzyl N-Benzyloxycarbonyl-L-aspartate; N-(α-Carbobenzoxy)-L-aspartic Acid α-Benzyl Ester; NSC 150012; N-Carbobenzyloxy-L-aspartic Acid 1-Benzyl Ester; Z-Asp-OBzl; N-α-CBZ-ASPARTIC ACID α-BENZYL ESTER

Database IDs

• CAS Number: 4779-31-1
• PubChem SID: 162093125
• PubChem CID: 6994509

CALCULATED PROPERTIES

• Acid pKa: 4.007919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3105745
• LogD (pH = 7.4): -0.3420559
• Log P: 2.8124547
• Molar Refractivity: 91.5944 cm^3
• Polarizability: 36.032566 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ether
• Apperance: Colourless Solid
• Melting Point: 82-83°C

Product Information

• Purity: 95+%