methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate

• ChemBase编号: 105630
• 分子式: C22H30FN3O7
• 平均质量: 467.4879032
• 单一同位素质量: 467.20677854
• SMILES: COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
• Canonical SMILES: COC(=O)CC(C(=O)CF)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)
• InChIKey: MIFGOLAMNLSLGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate
• IUPAC传统名: methyl 3-[2-(2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido)propanamido]-5-fluoro-4-oxopentanoate
• 别名: ICE-LIKE INHIBITOR

登记号

• PubChem SID: 162105899
• PubChem CID: 5737

理论计算性质

• Acid pKa: 11.600033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3059078
• LogD (pH = 7.4): 1.3058839
• Log P: 1.3059082
• 摩尔折射率: 114.1334 cm^3
• 极化性: 44.83733 Å^3
• 极化表面积: 139.9 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C

详细说明

MP Biomedicals - 02193604

Z-Val-Ala-Asp(OMe)-CH₂ F
Inhibitor of Interleukin 1 β Converting Enzyme (ICE) for use in apoptosis research.