2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid

• ChemBase编号: 103752
• 分子式: C21H35N7O6
• 平均质量: 481.5459
• 单一同位素质量: 481.26488188
• SMILES: CCC(C)C(NC(=O)C(N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)N)C(=O)O
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc1c[nH]cn1)NC(=O)C(C(C)C)N)C
• InChI: InChI=1S/C21H35N7O6/c1-5-11(4)17(28-19(31)16(23)10(2)3)20(32)26-13(6-12-8-24-9-25-12)18(30)27-14(21(33)34)7-15(22)29/h8-11,13-14,16-17H,5-7,23H2,1-4H3,(H2,22,29)(H,24,25)(H,26,32)(H,27,30)(H,28,31)(H,33,34)
• InChIKey: LVPCJMUBOHOZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid
• IUPAC传统名: 2-{2-[2-(2-amino-3-methylbutanamido)-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido}-3-carbamoylpropanoic acid
• 别名: Val-Ile-His-Asn; ANGIOTENSINOGEN,Fragment 11-14

登记号

• CAS号: 102813-98-9
• PubChem SID: 162091349
• PubChem CID: 4463284

理论计算性质

• Acid pKa: 3.1265423
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -4.8543925
• LogD (pH = 7.4): -4.143499
• Log P: -4.1749067
• 摩尔折射率: 119.8353 cm^3
• 极化性: 47.339138 Å^3
• 极化表面积: 222.39 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

• 保存条件: 0°C

详细说明

MP Biomedicals - 02152752

Produced by the action of human kidney renin on human angiotensinogen.

参考文献

• Poe, M., et al., Anal. Biochem., 140: 459, (1984).