(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 206120
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C18H21NO6S/c1-9-6-13(20)16-10(2)11(18(24)25-14(16)7-9)8-15(21)19-12(17(22)23)4-5-26-3/h6-7,12,20H,4-5,8H2,1-3H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: XOFZADVPEISQBQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164262030
• PubChem CID: 6851441

理论计算性质

• Acid pKa: 3.3086045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.25024003
• LogD (pH = 7.4): -1.6850761
• Log P: 1.927397
• 摩尔折射率: 97.8623 cm^3
• 极化性: 37.663063 Å^3
• 极化表面积: 112.93 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