2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid

• ChemBase编号: 184210
• 分子式: C14H24N2O6
• 平均质量: 316.35016
• 单一同位素质量: 316.1634365
• SMILES: C(=O)(C(=O)NC(C(=O)O)CC(C)C)NC(C(=O)O)CC(C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)C(=O)NC(C(=O)O)CC(C)C)C
• InChI: InChI=1S/C14H24N2O6/c1-7(2)5-9(13(19)20)15-11(17)12(18)16-10(14(21)22)6-8(3)4/h7-10H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)
• InChIKey: NLBWWURQVQBCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid
• IUPAC传统名: 2-{[(1-carboxy-3-methylbutyl)carbamoyl]formamido}-4-methylpentanoic acid

登记号

• PubChem SID: 164240120
• PubChem CID: 225949

理论计算性质

• Acid pKa: 3.282392
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.5772283
• LogD (pH = 7.4): -5.481516
• Log P: 1.1714307
• 摩尔折射率: 76.3806 cm^3
• 极化性: 30.14276 Å^3
• 极化表面积: 132.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds