(2S)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-3-methylbutanoic acid

• ChemBase编号: 212703
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)OC
• InChI: InChI=1S/C20H27N3O6/c1-10(2)16(20(26)27)22-18(24)11(3)21-19(25)13-9-12-14(28-5)7-8-15(29-6)17(12)23(13)4/h7-11,16H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/t11-,16-/m0/s1
• InChIKey: CLJRXROWQGZEGK-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]propanamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164268613
• PubChem CID: 7070070

理论计算性质

• Acid pKa: 3.8395739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2916031
• LogD (pH = 7.4): -1.8713788
• Log P: 1.3723826
• 摩尔折射率: 105.6917 cm^3
• 极化性: 41.674458 Å^3
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 8
• 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