(4R)-4-{[(1R)-1-{[(1R)-2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2R)-3-carboxy-2-acetamidopropanamido]butanoic acid

• ChemBase编号: 133938
• 分子式: C30H37N5O13
• 平均质量: 675.64048
• 单一同位素质量: 675.23878627
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)C[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CC(=O)O)CCC(=O)O
• InChI: InChI=1S/C30H37N5O13/c1-13(2)26(35-27(44)18(7-8-22(37)38)33-29(46)19(11-23(39)40)31-15(4)36)30(47)34-20(12-24(41)42)28(45)32-16-5-6-17-14(3)9-25(43)48-21(17)10-16/h5-6,9-10,13,18-20,26H,7-8,11-12H2,1-4H3,(H,31,36)(H,32,45)(H,33,46)(H,34,47)(H,35,44)(H,37,38)(H,39,40)(H,41,42)/t18-,19-,20-,26-/m1/s1
• InChIKey: ALZSTTDFHZHSCA-QIRMHMFVSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{[(1R)-1-{[(1R)-2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2R)-3-carboxy-2-acetamidopropanamido]butanoic acid
• IUPAC传统名: (4R)-4-{[(1R)-1-{[(1R)-2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-[(2R)-3-carboxy-2-acetamidopropanamido]butanoic acid
• 别名: Ac-DEVD-AMC; N-Acetyl-Asp-Glu-Val-Asp-7-amido-4-methylcoumarin

登记号

• CAS号: 169332-61-0
• MDL号: MFCD00671411
• PubChem SID: 162228215; 24890505
• PubChem CID: 16218844

理论计算性质

• Acid pKa: 3.3991728
• 质子受体: 12
• 质子供体: 8
• LogD (pH = 5.5): -6.3623433
• LogD (pH = 7.4): -11.170207
• Log P: -1.5748907
• 摩尔折射率: 161.74 cm^3
• 极化性: 62.393684 Å^3
• 极化表面积: 283.7 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mM
• 外观: white 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: ≥97% (HPLC)
• 主要成分: Peptide content, ~65%

详细说明

Sigma Aldrich - A1086

Biochem/physiol Actions
Fluorogenic substrate for caspase 3, a protease that is rapidly activated when cells are exposed to apoptotic conditions and that cleaves poly(ADP-ribose) polymerase.