(3S)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-acetamidopropanoic acid

• ChemBase编号: 106445
• 分子式: C30H38N6O12S
• 平均质量: 706.72072
• 单一同位素质量: 706.22684169
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CC(=O)O)CCC(=O)N)NC(=O)[C@@H](NC(=O)C)CC(=O)O
• InChI: InChI=1S/C30H38N6O12S/c1-14-10-26(43)48-22-11-16(4-5-17(14)22)33-29(46)21(13-25(41)42)36-27(44)18(6-7-23(31)38)34-28(45)19(8-9-49-3)35-30(47)20(12-24(39)40)32-15(2)37/h4-5,10-11,18-21H,6-9,12-13H2,1-3H3,(H2,31,38)(H,32,37)(H,33,46)(H,34,45)(H,35,47)(H,36,44)(H,39,40)(H,41,42)/t18-,19-,20-,21-/m0/s1
• InChIKey: QJFJTAOSTJMQCI-TUFLPTIASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-acetamidopropanoic acid
• IUPAC传统名: (3S)-3-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}propyl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl}-3-acetamidopropanoic acid
• 别名: Ac-Asp-Met-Gln-Asp-AMC; Ac-DMQD-AMC; Ac-Asp-Met-Gln-Asp-7-Amino-4-Methylcoumarin

登记号

• PubChem SID: 162105577
• PubChem CID: 25108632

理论计算性质

• Acid pKa: 3.4983559
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -5.959913
• LogD (pH = 7.4): -9.09533
• Log P: -2.6179001
• 摩尔折射率: 171.6553 cm^3
• 极化性: 66.099174 Å^3
• 极化表面积: 289.49 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03AMC144

A fluorogenic substrate for Caspase-3 and 6.

参考文献

• Ekert, P.G. et al., EMBO, 18(2):330 (1999).