(2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 221857
• 分子式: C18H23NO7S
• 平均质量: 397.44272
• 单一同位素质量: 397.11952308
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)CCSC)(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C18H23NO7S/c1-18(2)8-13(21)16-12(20)6-10(7-14(16)26-18)25-9-15(22)19-11(17(23)24)4-5-27-3/h6-7,11,20H,4-5,8-9H2,1-3H3,(H,19,22)(H,23,24)/t11-/m0/s1
• InChIKey: KUCNEGXKHSMELJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164277767
• PubChem CID: 29148443

理论计算性质

• Acid pKa: 3.03087
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6440075
• LogD (pH = 7.4): -1.6818771
• Log P: 1.7903717
• 摩尔折射率: 99.0361 cm^3
• 极化性: 38.626095 Å^3
• 极化表面积: 122.16 Å^2
• 可自由旋转的化学键: 8
• 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