(2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid

• ChemBase ID: 69479
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: C(=O)([C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(CC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C20H21NO6/c22-18(26-13-15-7-3-1-4-8-15)12-11-17(19(23)24)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: TWIVXHQQTRSWGO-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC Traditional name: (2S)-5-(benzyloxy)-2-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• Synonyms: Cbz-Glu(Obzl)-OH

Database IDs

• CAS Number: 5680-86-4
• PubChem SID: 162035205
• PubChem CID: 3049860

CALCULATED PROPERTIES

• Acid pKa: 3.620068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.225121
• LogD (pH = 7.4): -0.23481497
• Log P: 3.101116
• Molar Refractivity: 96.3494 cm^3
• Polarizability: 37.865612 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%