methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 193843
• 分子式: C23H28N2O6S
• 平均质量: 460.54322
• 单一同位素质量: 460.16680763
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccc(cc1)O)C(NC(=O)OCc1ccccc1)CCSC
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)OC)Cc1ccc(cc1)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C23H28N2O6S/c1-30-22(28)20(14-16-8-10-18(26)11-9-16)24-21(27)19(12-13-32-2)25-23(29)31-15-17-6-4-3-5-7-17/h3-11,19-20,26H,12-15H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: NYDSWXAFGJGWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(4-hydroxyphenyl)propanoate

登记号

• PubChem SID: 164249753
• PubChem CID: 3453543

理论计算性质

• Acid pKa: 9.50262
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.197421
• LogD (pH = 7.4): 3.1940694
• Log P: 3.197464
• 摩尔折射率: 121.9324 cm^3
• 极化性: 47.7488 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 13
• 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