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

• ChemBase编号: 207076
• 分子式: C25H30N2O7
• 平均质量: 470.5149
• 单一同位素质量: 470.20530131
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C25H30N2O7/c1-7-11(2)21(24(30)31)27-20(29)10-26-19(28)9-18-13(4)17-8-16-12(3)15(6)33-22(16)14(5)23(17)34-25(18)32/h8,11,21H,7,9-10H2,1-6H3,(H,26,28)(H,27,29)(H,30,31)/t11-,21+/m1/s1
• InChIKey: WBBYDPLMLYELBP-FIKIJFGZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262986
• PubChem CID: 1777961

理论计算性质

• Acid pKa: 3.8737926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0474552
• LogD (pH = 7.4): -0.5485155
• Log P: 2.6784208
• 摩尔折射率: 124.2248 cm^3
• 极化性: 48.595833 Å^3
• 极化表面积: 134.94 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