3-[({[({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid

• ChemBase编号: 134054
• 分子式: C23H25N5O8
• 平均质量: 499.4733
• 单一同位素质量: 499.17031279
• SMILES: c1ccc(cc1)CC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)CCC(=O)O
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CNC(=O)CNC(=O)CCC(=O)O
• InChI: InChI=1S/C23H25N5O8/c29-19(10-11-22(32)33)24-13-20(30)25-14-21(31)27-18(12-15-4-2-1-3-5-15)23(34)26-16-6-8-17(9-7-16)28(35)36/h1-9,18H,10-14H2,(H,24,29)(H,25,30)(H,26,34)(H,27,31)(H,32,33)
• InChIKey: CFYIUBWVKZQDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[({[({1-[(4-nitrophenyl)carbamoyl]-2-phenylethyl}carbamoyl)methyl]carbamoyl}methyl)carbamoyl]propanoic acid
• 别名: N-Succinyl-Gly-Gly-Phe-p-nitroanilide

登记号

• CAS号: 68982-90-1
• EC号: 273-486-7
• MDL号: MFCD00038721
• PubChem SID: 162228331; 24899502
• PubChem CID: 4052643

理论计算性质

• Acid pKa: 4.125661
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.504233
• LogD (pH = 7.4): -3.1976118
• Log P: -0.11495599
• 摩尔折射率: 126.6624 cm^3
• 极化性: 47.579144 Å^3
• 极化表面积: 199.52 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

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

详细说明

Sigma Aldrich - S1899

Substrates
Substrate for chymotrypsin and for S. griseus protease B.