4-[(1-{[1-({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid

• ChemBase编号: 155482
• 分子式: C31H36N4O7
• 平均质量: 576.64014
• 单一同位素质量: 576.25839951
• SMILES: CC(C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)Nc1cc2ccccc2c(c1)OC)NC(=O)CCCC(=O)O
• Canonical SMILES: COc1cc(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)CCCC(=O)O)C)C)cc2c1cccc2
• InChI: InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)
• InChIKey: QFJWKXYGBSQMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[1-({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• IUPAC传统名: 4-[(1-{[1-({1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]butanoic acid
• 别名: Glutaryl-Ala-Ala-Phe-4-methoxy-β-naphthylamide

登记号

• CAS号: 79642-99-2
• MDL号: MFCD00079317
• PubChem SID: 162249620; 24895137
• PubChem CID: 5165047

理论计算性质

• Acid pKa: 4.179396
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.020756
• LogD (pH = 7.4): -0.68842083
• Log P: 2.3589625
• 摩尔折射率: 155.8399 cm^3
• 极化性: 61.07608 Å^3
• 极化表面积: 162.93 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 40
• 安全公开号: 22-36
• GHS危险品标识: GHS08
• GHS警示词: Warning
• GHS危险声明: H351
• GHS警示性声明: P281
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C31H36N4O7

详细说明

Sigma Aldrich - G3769

Substrates
Substrate for a spectrofluorometric assay of neutral endopeptidase 24.11 (enkephalinase). It is also hydrolyzed by chymotrypsin and E. coli protease La.