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

• ChemBase编号: 199189
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: C(=O)(N[C@H](C(=O)OC)C(CC)C)NCCc1ccc(cc1)OC
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)NCCc1ccc(cc1)OC)C
• InChI: InChI=1S/C17H26N2O4/c1-5-12(2)15(16(20)23-4)19-17(21)18-11-10-13-6-8-14(22-3)9-7-13/h6-9,12,15H,5,10-11H2,1-4H3,(H2,18,19,21)/t12?,15-/m0/s1
• InChIKey: MBCOXNBVPVMNRB-CVRLYYSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255099
• PubChem CID: 16399348

理论计算性质

• Acid pKa: 14.586721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4636867
• LogD (pH = 7.4): 2.4636867
• Log P: 2.4636867
• 摩尔折射率: 87.711 cm^3
• 极化性: 34.38522 Å^3
• 极化表面积: 76.66 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