(2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

• ChemBase编号: 198893
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C17H26N2O5/c1-5-11(2)15(16(20)21)19-17(22)18-9-8-12-6-7-13(23-3)14(10-12)24-4/h6-7,10-11,15H,5,8-9H2,1-4H3,(H,20,21)(H2,18,19,22)/t11?,15-/m0/s1
• InChIKey: CSPOTFFWFMZIRE-MHTVFEQDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-methylpentanoic acid

登记号

• PubChem SID: 164254803
• PubChem CID: 16399280

理论计算性质

• Acid pKa: 3.890469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.54523706
• LogD (pH = 7.4): -1.0583684
• Log P: 2.1601214
• 摩尔折射率: 89.4051 cm^3
• 极化性: 34.843334 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 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