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

• ChemBase编号: 203971
• 分子式: C16H17NO6S
• 平均质量: 351.37428
• 单一同位素质量: 351.07765827
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CSC)C
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H17NO6S/c1-9-5-15(19)23-13-6-10(3-4-11(9)13)22-7-14(18)17-12(8-24-2)16(20)21/h3-6,12H,7-8H2,1-2H3,(H,17,18)(H,20,21)/t12-/m0/s1
• InChIKey: XFRBJSWBNHCTAA-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259881
• PubChem CID: 1767389

理论计算性质

• Acid pKa: 3.2327862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.94433004
• LogD (pH = 7.4): -2.137388
• Log P: 1.3021084
• 摩尔折射率: 88.0531 cm^3
• 极化性: 34.14623 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