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

• ChemBase编号: 206165
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C17H19NO6S/c1-9-6-15(20)24-16-10(2)13(5-4-11(9)16)23-7-14(19)18-12(8-25-3)17(21)22/h4-6,12H,7-8H2,1-3H3,(H,18,19)(H,21,22)/t12-/m0/s1
• InChIKey: WTUKTXKBSQUWCT-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262075
• PubChem CID: 1806993

理论计算性质

• Acid pKa: 3.3643467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30609706
• LogD (pH = 7.4): -1.5961269
• Log P: 1.8155298
• 摩尔折射率: 93.0943 cm^3
• 极化性: 35.902874 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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