3-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]propanoic acid

• ChemBase编号: 213298
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C
• InChI: InChI=1S/C19H25N3O5/c1-11(2)17(19(26)20-8-7-16(23)24)21-18(25)15-10-12-9-13(27-4)5-6-14(12)22(15)3/h5-6,9-11,17H,7-8H2,1-4H3,(H,20,26)(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: CFYPVHAHZDFONI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]propanoic acid
• IUPAC传统名: 3-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido]propanoic acid

登记号

• PubChem SID: 164269208
• PubChem CID: 7070120

理论计算性质

• Acid pKa: 4.081881
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.23274578
• LogD (pH = 7.4): -1.9119396
• Log P: 1.1983024
• 摩尔折射率: 99.434 cm^3
• 极化性: 39.126987 Å^3
• 极化表面积: 109.66 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