(2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanamido}propanoic acid

• ChemBase编号: 215252
• 分子式: C30H36N2O7S
• 平均质量: 568.68104
• 单一同位素质量: 568.2243225
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)N[C@H](C(=O)O)CSCc1ccccc1)CCCC
• Canonical SMILES: CCCCC(C(=O)N[C@H](C(=O)O)CSCc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C30H36N2O7S/c1-5-6-12-23(28(34)32-24(29(35)36)17-40-16-20-10-8-7-9-11-20)31-26(33)15-22-18(2)21-13-14-25(38-4)19(3)27(21)39-30(22)37/h7-11,13-14,23-24H,5-6,12,15-17H2,1-4H3,(H,31,33)(H,32,34)(H,35,36)/t23?,24-/m0/s1
• InChIKey: FUISUGLESZWKCX-CGAIIQECSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]hexanamido}propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]hexanamido}propanoic acid

登记号

• PubChem SID: 164271162
• PubChem CID: 16405866

理论计算性质

• Acid pKa: 3.9799776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.8245451
• LogD (pH = 7.4): 1.1828133
• Log P: 4.3532596
• 摩尔折射率: 153.3184 cm^3
• 极化性: 59.539124 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds