(2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase编号: 198607
• 分子式: C22H25NO6S
• 平均质量: 431.502
• 单一同位素质量: 431.14025853
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)CCSC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-10-13(4)28-19-12(3)20-15(8-14(10)19)11(2)16(22(27)29-20)9-18(24)23-17(21(25)26)6-7-30-5/h8,17H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: MSRLZDNZQBUPDZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC传统名: (2S)-4-(methylsulfanyl)-2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164254517
• PubChem CID: 1752915

理论计算性质

• Acid pKa: 3.4861686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.098097
• LogD (pH = 7.4): -0.2764025
• Log P: 3.1030686
• 摩尔折射率: 114.9134 cm^3
• 极化性: 44.902046 Å^3
• 极化表面积: 105.84 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