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

• ChemBase编号: 201213
• 分子式: C17H26N2O5S
• 平均质量: 370.46374
• 单一同位素质量: 370.15624294
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H26N2O5S/c1-22-14-6-5-12(11-15(14)23-2)7-9-18-17(21)19-13(8-10-25-4)16(20)24-3/h5-6,11,13H,7-10H2,1-4H3,(H2,18,19,21)/t13-/m0/s1
• InChIKey: OADITCJGSJAJKK-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257123
• PubChem CID: 7088117

理论计算性质

• Acid pKa: 14.362321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.62538
• LogD (pH = 7.4): 1.62538
• Log P: 1.62538
• 摩尔折射率: 97.6663 cm^3
• 极化性: 38.153923 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 11
• 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