4-{2-[4-(2-aminohexanamido)-3-hydroxy-6-methylheptanamido]propanamido}-3-hydroxy-6-methylheptanoic acid

• ChemBase编号: 134182
• 分子式: C25H48N4O7
• 平均质量: 516.67122
• 单一同位素质量: 516.3522999
• SMILES: CCCCC(C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC(C)C)C(CC(=O)O)O)O)N
• Canonical SMILES: CCCCC(C(=O)NC(C(CC(=O)NC(C(=O)NC(C(CC(=O)O)O)CC(C)C)C)O)CC(C)C)N
• InChI: InChI=1S/C25H48N4O7/c1-7-8-9-17(26)25(36)29-18(10-14(2)3)20(30)12-22(32)27-16(6)24(35)28-19(11-15(4)5)21(31)13-23(33)34/h14-21,30-31H,7-13,26H2,1-6H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)
• InChIKey: OZDVVQOUJDQIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-aminohexanamido)-3-hydroxy-6-methylheptanamido]propanamido}-3-hydroxy-6-methylheptanoic acid
• IUPAC传统名: 4-{2-[4-(2-aminohexanamido)-3-hydroxy-6-methylheptanamido]propanamido}-3-hydroxy-6-methylheptanoic acid
• 别名: Sta = statine =3S,4S-4-Amino-3-hydroxy-6-methylheptanoic acid; Nle-Sta-Ala-Sta

登记号

• CAS号: 115388-99-3
• PubChem SID: 162228459
• PubChem CID: 71308771

理论计算性质

• Acid pKa: 4.0156684
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -1.6311014
• LogD (pH = 7.4): -1.6549758
• Log P: -1.6242234
• 摩尔折射率: 134.6363 cm^3
• 极化性: 53.765892 Å^3
• 极化表面积: 191.08 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

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 - N7390

Biochem/physiol Actions
Pepstatin analog which inhibits renin activity.