2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid

• ChemBase编号: 215282
• 分子式: C28H31N3O9S
• 平均质量: 585.62544
• 单一同位素质量: 585.17810059
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C28H31N3O9S/c1-16-18-9-10-21(38-2)26(39-3)25(18)40-28(37)19(16)11-22(32)31-20(15-41-14-17-7-5-4-6-8-17)27(36)30-12-23(33)29-13-24(34)35/h4-10,20H,11-15H2,1-3H3,(H,29,33)(H,30,36)(H,31,32)(H,34,35)/t20-/m0/s1
• InChIKey: JLKPIPNAPCJPKL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido]acetamido}acetic acid
• IUPAC传统名: {2-[(2R)-3-(benzylsulfanyl)-2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanamido]acetamido}acetic acid

登记号

• PubChem SID: 164271192
• PubChem CID: 16405892

理论计算性质

• Acid pKa: 3.6274562
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2724053
• LogD (pH = 7.4): -2.736816
• Log P: 0.5964599
• 摩尔折射率: 149.324 cm^3
• 极化性: 57.92102 Å^3
• 极化表面积: 169.36 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