methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate

• ChemBase编号: 191657
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc(ccc1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H21N3O3/c1-13-6-5-7-15(10-13)22-20(25)23-18(19(24)26-2)11-14-12-21-17-9-4-3-8-16(14)17/h3-10,12,18,21H,11H2,1-2H3,(H2,22,23,25)/t18-/m0/s1
• InChIKey: GZVNBNQJDZHRCV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate
• IUPAC传统名: methyl (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoate

登记号

• PubChem SID: 164247567
• PubChem CID: 7079543

理论计算性质

• Acid pKa: 13.499062
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.562238
• LogD (pH = 7.4): 3.5622377
• Log P: 3.562238
• 摩尔折射率: 100.5887 cm^3
• 极化性: 39.19241 Å^3
• 极化表面积: 83.22 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