2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 184604
• 分子式: C25H32N2O5S
• 平均质量: 472.59698
• 单一同位素质量: 472.20319313
• SMILES: C(=O)(NC(C(=O)O)CCSC)C(NC(=O)c1ccc(cc1)OCCCC)Cc1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
• InChIKey: RNTQOGGYJIBDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164240514
• PubChem CID: 3848102

理论计算性质

• Acid pKa: 3.6798031
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2134497
• LogD (pH = 7.4): 0.718273
• Log P: 4.031773
• 摩尔折射率: 129.9535 cm^3
• 极化性: 50.321423 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 14
• 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