(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid

• ChemBase编号: 211232
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)cc(cc2OC)OC)C
• InChI: InChI=1S/C18H24N2O5/c1-6-10(2)16(18(22)23)19-17(21)14-9-12-13(20(14)3)7-11(24-4)8-15(12)25-5/h7-10,16H,6H2,1-5H3,(H,19,21)(H,22,23)/t10?,16-/m0/s1
• InChIKey: MASQGKXAHUAYBN-CSPPYYTDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164267142
• PubChem CID: 16403743

理论计算性质

• Acid pKa: 3.5382833
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39861438
• LogD (pH = 7.4): -1.0101299
• Log P: 2.3534703
• 摩尔折射率: 92.9953 cm^3
• 极化性: 36.744244 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 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