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

• ChemBase编号: 201971
• 分子式: C22H25NO6S
• 平均质量: 431.502
• 单一同位素质量: 431.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C22H25NO6S/c1-11-13(3)28-18-10-19-16(9-15(11)18)12(2)14(22(27)29-19)5-6-20(24)23-17(21(25)26)7-8-30-4/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t17-/m0/s1
• InChIKey: VIGFPSLQMXRSBD-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257881
• PubChem CID: 1762669

理论计算性质

• Acid pKa: 3.5041375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.046481
• LogD (pH = 7.4): -0.3399415
• Log P: 3.0342157
• 摩尔折射率: 114.4732 cm^3
• 极化性: 44.97616 Å^3
• 极化表面积: 105.84 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