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

• ChemBase编号: 106505
• 分子式: C11H18FNO5
• 平均质量: 263.2627232
• 单一同位素质量: 263.1169009
• SMILES: COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF
• Canonical SMILES: COC(=O)C[C@@H](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)/t7-/m0/s1
• InChIKey: MXOOUCRHWJYCAL-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-5-fluoro-4-oxopentanoate
• IUPAC传统名: methyl (3S)-3-[(tert-butoxycarbonyl)amino]-5-fluoro-4-oxopentanoate
• 别名: Boc-Asp(OMe)-FMK; Boc-D(OMe)-FMK; Boc-Asp(OMe)-Fluoromethylketone; Boc-D-FMK; Boc-Asp(OMe)-fluoromethyl ketone

登记号

• CAS号: 187389-53-3
• MDL号: MFCD03453073
• PubChem SID: 162087689
• PubChem CID: 9881695

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

理化性质

• 外观: solid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥90% (TLC)
• Empirical Formula (Hill Notation): C11H18NO5F

详细说明

MP Biomedicals - 03FK011

A cell-permeable, irreversible, broad-spectrum caspase inhibitor.

Sigma Aldrich - B2682

Application
Caspase inhibitor designed as a methyl ester to facilitate cell permeability.

参考文献

• Brown, T. et al., Cell Growth Differ, 9:869 (1998).