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

• ChemBase编号: 191340
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc(ccc1)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Nc1cccc(c1)C
• InChI: InChI=1S/C19H19N3O3/c1-12-5-4-6-14(9-12)21-19(25)22-17(18(23)24)10-13-11-20-16-8-3-2-7-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/t17-/m0/s1
• InChIKey: UCSQAXGFRAEICS-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247250
• PubChem CID: 7079412

理论计算性质

• Acid pKa: 4.078213
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.9817933
• LogD (pH = 7.4): 0.30383718
• Log P: 3.416344
• 摩尔折射率: 95.8196 cm^3
• 极化性: 37.093143 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 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