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

• ChemBase编号: 106574
• 分子式: C25H32N4O7
• 平均质量: 500.54418
• 单一同位素质量: 500.22709938
• SMILES: COc1cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
• Canonical SMILES: COc1cc(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)C)cc2c1cccc2
• InChI: InChI=1S/C25H32N4O7/c1-14(26-21(30)10-7-11-22(31)32)23(33)27-15(2)24(34)28-16(3)25(35)29-18-12-17-8-5-6-9-19(17)20(13-18)36-4/h5-6,8-9,12-16H,7,10-11H2,1-4H3,(H,26,30)(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t14-,15-,16-/m0/s1
• InChIKey: JVKKIMYBLODMLM-JYJNAYRXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• IUPAC传统名: 4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
• 别名: Glut-Ala-Ala-Ala-MNA; Glut-AAA-MNA; Glut-Ala-Ala-Ala-4-Methoxy-2-Naphthylamine

登记号

• PubChem SID: 162105530
• PubChem CID: 25108727

理论计算性质

• Acid pKa: 4.179396
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.63557035
• LogD (pH = 7.4): -2.344747
• Log P: 0.7026361
• 摩尔折射率: 131.2209 cm^3
• 极化性: 51.518803 Å^3
• 极化表面积: 162.93 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03MNA090

A fluorogenic/colorimetric substrate for Elastase.