methyl 3-{[(tert-butoxy)carbonyl]amino}-5-fluoro-4-oxopentanoate

• ChemBase ID: 105632
• Molecular Formular: C11H18FNO5
• Molecular Mass: 263.2627232
• Monoisotopic Mass: 263.1169009
• SMILES: COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)CF
• Canonical SMILES: COC(=O)CC(C(=O)CF)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18FNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)
• InChIKey: MXOOUCRHWJYCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(tert-butoxy)carbonyl]amino}-5-fluoro-4-oxopentanoate
• IUPAC Traditional name: methyl 3-[(tert-butoxycarbonyl)amino]-5-fluoro-4-oxopentanoate
• Synonyms: ICE-LIKE INHIBITOR

Database IDs

• PubChem SID: 162105885
• PubChem CID: 16760348

CALCULATED PROPERTIES

• Acid pKa: 12.884029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.82093745
• LogD (pH = 7.4): 0.8209362
• Log P: 0.82093745
• Molar Refractivity: 59.736 cm^3
• Polarizability: 23.669712 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02193606

BOC-Asp(OMe)-CH₂ F
Inhibitor of Interleukin 1 β Converting Enzyme (ICE) for use in apoptosis research.
Supplied as an oil.