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

• ChemBase编号: 202184
• 分子式: C18H28N2O5
• 平均质量: 352.42532
• 单一同位素质量: 352.19982201
• SMILES: C(=O)(N[C@H](C(=O)OC)C(CC)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)NCCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C18H28N2O5/c1-6-12(2)16(17(21)25-5)20-18(22)19-10-9-13-7-8-14(23-3)15(11-13)24-4/h7-8,11-12,16H,6,9-10H2,1-5H3,(H2,19,20,22)/t12?,16-/m0/s1
• InChIKey: MGOAXPTZZCZRCU-INSVYWFGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258094
• PubChem CID: 16400011

理论计算性质

• Acid pKa: 14.431926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3060155
• LogD (pH = 7.4): 2.3060155
• Log P: 2.3060155
• 摩尔折射率: 94.1742 cm^3
• 极化性: 36.922688 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 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