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

• ChemBase编号: 199580
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H23N3O3/c1-3-11(2)15(16(21)22)20-17(23)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,3,8-9H2,1-2H3,(H,21,22)(H2,18,20,23)/t11?,15-/m0/s1
• InChIKey: NWBIIQOQPPPDLF-MHTVFEQDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255490
• PubChem CID: 16399429

理论计算性质

• Acid pKa: 4.155546
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.2133818
• LogD (pH = 7.4): -0.4889796
• Log P: 2.5742261
• 摩尔折射率: 87.5652 cm^3
• 极化性: 34.953888 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 7
• 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