2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid

• ChemBase编号: 801380
• 分子式: C10H19NO4
• 平均质量: 217.26216
• 单一同位素质量: 217.13140809
• SMILES: C(=O)(C(C(C)C)NOC(=O)C(C)(C)C)O
• Canonical SMILES: CC(C(C(=O)O)NOC(=O)C(C)(C)C)C
• InChI: InChI=1S/C10H19NO4/c1-6(2)7(8(12)13)11-15-9(14)10(3,4)5/h6-7,11H,1-5H3,(H,12,13)
• InChIKey: GHCNUTTWEUVFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid
• IUPAC传统名: 2-{[(2,2-dimethylpropanoyl)oxy]amino}-3-methylbutanoic acid
• 别名: 2-([(2,2-DIMETHYLPROPANOYL)OXY]AMINO)-3-METHYLBUTANOIC ACID

理论计算性质

• Acid pKa: 4.459333
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1330947
• LogD (pH = 7.4): -0.5966001
• Log P: 2.0653412
• 摩尔折射率: 64.6042 cm^3
• 极化性: 22.009537 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%