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

• ChemBase编号: 212990
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C21H29N3O5/c1-11(2)17(20(26)23-18(12(3)4)21(27)28)22-19(25)16-10-13-9-14(29-6)7-8-15(13)24(16)5/h7-12,17-18H,1-6H3,(H,22,25)(H,23,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: CYXOOPGUIBKWAZ-ROUUACIJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268900
• PubChem CID: 7070101

理论计算性质

• Acid pKa: 3.941956
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.85226285
• LogD (pH = 7.4): -0.7738633
• Log P: 2.4175491
• 摩尔折射率: 108.2241 cm^3
• 极化性: 42.79946 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