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

• ChemBase编号: 106141
• 分子式: C29H34F3N5O11
• 平均质量: 685.6023696
• 单一同位素质量: 685.22069159
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C)C(=O)NC(CC(=O)O)C(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
• Canonical SMILES: OC(=O)CC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)C)CCC(=O)O
• InChI: InChI=1S/C29H34F3N5O11/c1-12(2)24(37-26(45)18(7-8-21(39)40)35-25(44)13(3)33-14(4)38)28(47)36-19(11-22(41)42)27(46)34-15-5-6-16-17(29(30,31)32)10-23(43)48-20(16)9-15/h5-6,9-10,12-13,18-19,24H,7-8,11H2,1-4H3,(H,33,38)(H,34,46)(H,35,44)(H,36,47)(H,37,45)(H,39,40)(H,41,42)
• InChIKey: OGDZWRZGOFQIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-(2-acetamidopropanamido)butanoic acid
• IUPAC传统名: 4-({1-[(2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl)carbamoyl]-2-methylpropyl}carbamoyl)-4-(2-acetamidopropanamido)butanoic acid
• 别名: CASPASE-6 SUBSTRATE, FLUOROGENIC

登记号

• PubChem SID: 162105916
• PubChem CID: 44134611

理论计算性质

• Acid pKa: 3.6263585
• 质子受体: 10
• 质子供体: 7
• LogD (pH = 5.5): -3.6602817
• LogD (pH = 7.4): -6.910787
• Log P: -0.5686517
• 摩尔折射率: 156.6371 cm^3
• 极化性: 59.430145 Å^3
• 极化表面积: 246.4 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: ≥96%

详细说明

MP Biomedicals - 02199444

Sequence: (Ac-Ala-Glu-Val-Asp-AFC; Ac-AEVD-AFC)
Form: White Solid
Also acts as a substrate for Caspase-8. Doluble in DMSO. Store desiccated.
Purity: >96% by HPLC.