2-acetamido-4-methyl-N-(3-methyl-1-{[4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}butyl)pentanamide

• ChemBase ID: 105110
• Molecular Formular: C19H35N3O4S
• Molecular Mass: 401.5639
• Monoisotopic Mass: 401.23482762
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)C=O
• Canonical SMILES: CSCCC(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)CC(C)C)C=O
• InChI: InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: RJWLAIMXRBDUMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-methyl-N-(3-methyl-1-{[4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}butyl)pentanamide
• IUPAC Traditional name: 2-acetamido-4-methyl-N-(3-methyl-1-{[4-(methylsulfanyl)-1-oxobutan-2-yl]carbamoyl}butyl)pentanamide
• Synonyms: N-Ac-Leu-Leu-Methioninal; CALPAIN INHIBITOR II

Database IDs

• CAS Number: 136632-32-1
• PubChem SID: 162092332
• PubChem CID: 4331

CALCULATED PROPERTIES

• Acid pKa: 12.425297
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1681296
• LogD (pH = 7.4): 1.1681261
• Log P: 1.1681297
• Molar Refractivity: 108.0464 cm^3
• Polarizability: 42.517815 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light

Product Information

• Purity: >98%

DETAILS

MP Biomedicals - 02158835

Purity: >98%
An inhibitor of both Calpain I and II (calcium-dependent cysteine proteases). Has been reported to be useful in the study of cytoskeletal and muscle protein turnover.

REFERENCES

• Murachi, T., Trends Biochem. Sci. , 8 : 167, (1983)
• Yoshimura, et.al., J. Biol. Chem. , 258 : 8883, (1983).