benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate

• ChemBase ID: 105262
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C=O
• Canonical SMILES: CCCCC(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)C=O
• InChI: InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: PGGUOGKHUUUWAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
• IUPAC Traditional name: benzyl N-{3-methyl-1-[(1-oxohexan-2-yl)carbamoyl]butyl}carbamate
• Synonyms: N-CBZ-L-Leucyl-Norleucinal; CALPEPTIN

Database IDs

• CAS Number: 117591-20-5
• PubChem SID: 162092299
• PubChem CID: 2532

CALCULATED PROPERTIES

• Acid pKa: 12.916422
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5545342
• LogD (pH = 7.4): 3.554533
• Log P: 3.5545342
• Molar Refractivity: 99.9489 cm^3
• Polarizability: 39.29546 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02159563

(N-CBZ-_L-Leucyl-Norleucinal) Inhibitor of Calpain and Cathepsin L.

REFERENCES

• Sasaki, et al., J. Enz. Inhib., 3 : 195, (1990).