(2S)-4-methyl-2-[2-(2-methyl-1H-indol-1-yl)acetamido]pentanoic acid

• ChemBase编号: 224026
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C17H22N2O3/c1-11(2)8-14(17(21)22)18-16(20)10-19-12(3)9-13-6-4-5-7-15(13)19/h4-7,9,11,14H,8,10H2,1-3H3,(H,18,20)(H,21,22)/t14-/m0/s1
• InChIKey: XQGAKLSFAFYLII-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[2-(2-methyl-1H-indol-1-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-[2-(2-methylindol-1-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164279936
• PubChem CID: 49652675

理论计算性质

• Acid pKa: 4.2626877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4312729
• LogD (pH = 7.4): -0.29902032
• Log P: 2.6908197
• 摩尔折射率: 84.2465 cm^3
• 极化性: 33.739193 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 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