4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]butanoic acid

• ChemBase编号: 215143
• 分子式: C28H32N2O8S
• 平均质量: 556.62728
• 单一同位素质量: 556.18793699
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCCCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H32N2O8S/c1-17-19-12-23(36-2)24(37-3)14-22(19)38-28(35)20(17)13-25(31)30-21(27(34)29-11-7-10-26(32)33)16-39-15-18-8-5-4-6-9-18/h4-6,8-9,12,14,21H,7,10-11,13,15-16H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)/t21-/m0/s1
• InChIKey: ITEBTKNFUQBRHD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]butanoic acid
• IUPAC传统名: 4-[(2R)-3-(benzylsulfanyl)-2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]butanoic acid

登记号

• PubChem SID: 164271053
• PubChem CID: 16405776

理论计算性质

• Acid pKa: 4.01844
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.7356305
• LogD (pH = 7.4): -0.92098993
• Log P: 2.2274172
• 摩尔折射率: 145.9749 cm^3
• 极化性: 56.64637 Å^3
• 极化表面积: 140.26 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