(3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoic acid

• ChemBase编号: 155442
• 分子式: C28H39FN4O11
• 平均质量: 626.6278632
• 单一同位素质量: 626.25993631
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CF)NC(=O)OCc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)CF)CC(=O)O)[C@H](O)C)CCC(=O)O)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C28H39FN4O11/c1-4-15(2)23(33-28(43)44-14-17-8-6-5-7-9-17)26(41)30-18(10-11-21(36)37)25(40)32-24(16(3)34)27(42)31-19(12-22(38)39)20(35)13-29/h5-9,15-16,18-19,23-24,34H,4,10-14H2,1-3H3,(H,30,41)(H,31,42)(H,32,40)(H,33,43)(H,36,37)(H,38,39)/t15-,16+,18-,19-,23-,24-/m0/s1
• InChIKey: CTXDBLYOEUERAT-VUVYEONESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoic acid
• IUPAC传统名: (3S)-3-[(2S,3R)-2-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-4-carboxybutanamido]-3-hydroxybutanamido]-5-fluoro-4-oxopentanoic acid
• 别名: Z-IETD-FMK; Z-Ile-Glu(O-ME)-Thr-Asp(O-Me) fluoromethyl ketone

登记号

• MDL号: MFCD01861686
• PubChem SID: 162249580
• PubChem CID: 9852146

理论计算性质

• Log P: 0.08457813
• 摩尔折射率: 148.0156 cm^3
• 极化性: 58.187233 Å^3
• 极化表面积: 237.53 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false
• Acid pKa: 3.7692652
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -2.790789
• LogD (pH = 7.4): -6.142088

分子性质

理化性质

• 外观: powder

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)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C30H43FN4O11

详细说明

Sigma Aldrich - C1230

Amino Acid Sequence
Z-Ile-Glu-OMe-Thr-Asp-OMe-FMK
Application
Cell-permeable inhibitor of caspase-8, which exhibits competitive and irreversible inhibition.