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

• ChemBase编号: 105632
• 分子式: C11H18FNO5
• 平均质量: 263.2627232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(tert-butoxy)carbonyl]amino}-5-fluoro-4-oxopentanoate
• IUPAC传统名: methyl 3-[(tert-butoxycarbonyl)amino]-5-fluoro-4-oxopentanoate
• 别名: ICE-LIKE INHIBITOR

登记号

• PubChem SID: 162105885
• PubChem CID: 16760348

理论计算性质

• Acid pKa: 12.884029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82093745
• LogD (pH = 7.4): 0.8209362
• Log P: 0.82093745
• 摩尔折射率: 59.736 cm^3
• 极化性: 23.669712 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)

详细说明

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.