(3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-acetamido-3-methylbutanamido]propanoic acid

• ChemBase编号: 106353
• 分子式: C33H41F3N6O12
• 平均质量: 770.7068496
• 单一同位素质量: 770.27345544
• SMILES: CC(C)[C@H](NC(=O)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F
• Canonical SMILES: OC(=O)C[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CC(=O)O)C
• InChI: InChI=1S/C33H41F3N6O12/c1-13(2)26(38-16(6)43)32(53)41-21(12-24(46)47)30(51)42-27(14(3)4)31(52)37-15(5)28(49)40-20(11-23(44)45)29(50)39-17-7-8-18-19(33(34,35)36)10-25(48)54-22(18)9-17/h7-10,13-15,20-21,26-27H,11-12H2,1-6H3,(H,37,52)(H,38,43)(H,39,50)(H,40,49)(H,41,53)(H,42,51)(H,44,45)(H,46,47)/t15-,20-,21-,26-,27-/m0/s1
• InChIKey: BKQMJQIAIFEZJR-OIOUIRQFSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)-2H-chromen-7-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-acetamido-3-methylbutanamido]propanoic acid
• IUPAC传统名: (3S)-3-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-[(2S)-2-acetamido-3-methylbutanamido]propanoic acid
• 别名: N-Acetyl-Val-Asp-Val-Ala-Asp-7-amido-4-trifluoromethylcoumarin; Ac-Val-Asp-Val-Ala-Asp-AFC; Ac-VDVAD-AFC; Ac-Val-Asp-Val-Ala-Asp-7-Amino-4-trifluoromethylcoumarin

登记号

• MDL号: MFCD04037014
• PubChem SID: 162089019
• PubChem CID: 25108572

理论计算性质

• Acid pKa: 3.5692508
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -3.5804107
• LogD (pH = 7.4): -6.8006287
• Log P: -0.5063367
• 摩尔折射率: 178.1751 cm^3
• 极化性: 68.00339 Å^3
• 极化表面积: 275.5 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO/DMF: soluble20 mM
• 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

药理学性质

• 相关基因信息: human ... CASP2(835)mouse ... CASP2(12366)rat ... CASP2(64314)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

MP Biomedicals - 03AFC142

A fluorogenic substrate for Caspase-2.

Sigma Aldrich - A5345

Amino Acid Sequence
NAc-Val-Asp-Val-Ala-Asp-AFC
Substrates
Fluorogenic substrate for caspase 2.

参考文献

• Thornberry, N.A. and Lazebnik, Y., Science, 281:1312 (1998).