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

• ChemBase编号: 106011
• 分子式: C20H30N4O11
• 平均质量: 502.4724
• 单一同位素质量: 502.1911078
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C)C(=O)NC(CC(=O)O)C=O
• Canonical SMILES: O=CC(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C)CC(=O)O)CCC(=O)O)CC(=O)O
• InChI: InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: UMBVAPCONCILTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-carboxy-2-acetamidopropanamido)-4-({1-[(1-carboxy-3-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid
• IUPAC传统名: 4-(3-carboxy-2-acetamidopropanamido)-4-({1-[(1-carboxy-3-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)butanoic acid
• 别名: N-Acetyl-Asp-Glu-Val-Asp-al; CPP32/Apopain Inhibitor; Ac-DEVD-CHO; ICE INHIBITOR

登记号

• CAS号: 169332-60-9
• MDL号: MFCD00671412
• PubChem SID: 162092881; 24890193
• PubChem CID: 4330

理论计算性质

• Acid pKa: 3.4770713
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -7.8290443
• LogD (pH = 7.4): -12.740356
• Log P: -3.2773173
• 摩尔折射率: 112.7647 cm^3
• 极化性: 44.55075 Å^3
• 极化表面积: 245.37 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: white powder

安全信息

• 保存条件: -20°C
• 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 ... CASP1(834), CASP3(836), CASP7(840), CASP8(841)

产品相关信息

• 纯度: ≥97%; ≥95%

详细说明

MP Biomedicals - 02195865

Ac-Asp-Glu-Val-Asp-CHO
Purity: >97%
Potent, specific and reversible CPP32/Apopain inhibitor.

Sigma Aldrich - A0835

Amino Acid Sequence
NAc-Asp-Glu-Val-Asp-al
Biochem/physiol Actions
Reversible inhibitor of IL-1β converting enzyme (ICE); inhibits poly(ADP-ribose) polymerase cleavage by apopain (caspase 3).