(4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid

• ChemBase编号: 106380
• 分子式: C22H36N4O9
• 平均质量: 500.54264
• 单一同位素质量: 500.24822875
• SMILES: CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CCC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H36N4O9/c1-11(2)8-16(23-13(5)28)21(34)25-15(6-7-17(29)30)20(33)26-19(12(3)4)22(35)24-14(10-27)9-18(31)32/h10-12,14-16,19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t14-,15-,16-,19-/m0/s1
• InChIKey: MXGJLIBJKIIQSF-FPXQBCRKSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid
• IUPAC传统名: (4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2S)-2-acetamido-4-methylpentanamido]butanoic acid
• 别名: Ac-Leu-Glu-Val-Asp-CHO; Ac-LEVD-CHO; Ac-Leu-Glu-Val-Asp-Aldehyde

登记号

• PubChem SID: 162105424
• PubChem CID: 11225800

理论计算性质

• Acid pKa: 3.75728
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.288519
• LogD (pH = 7.4): -7.6307125
• Log P: -1.3813952
• 摩尔折射率: 120.4029 cm^3
• 极化性: 47.48038 Å^3
• 极化表面积: 208.07 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AL026

A reversible inhibitor for Caspase-4.

参考文献

• Thornberry, N.A. and Lazebnik, K. et al., Science 281:1312 (1995).
• Talanian, R.V. et al., J. Biol. Chem., 272:9677 (1997).