(2S)-3-methyl-2-{2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase编号: 216755
• 分子式: C25H32N2O8
• 平均质量: 488.53018
• 单一同位素质量: 488.21586599
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)OC(CC1)(C)C
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H32N2O8/c1-12(2)21(23(30)31)27-18(28)10-26-19(29)11-33-17-9-16-15(7-8-25(5,6)35-16)22-20(17)13(3)14(4)24(32)34-22/h9,12,21H,7-8,10-11H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/t21-/m0/s1
• InChIKey: CDKRSRFPTYDWGL-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{2-[2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{2-[2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]acetamido}butanoic acid

登记号

• PubChem SID: 164272665
• PubChem CID: 16406968

理论计算性质

• Acid pKa: 3.5880334
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.1613479
• LogD (pH = 7.4): -1.278937
• Log P: 2.0682473
• 摩尔折射率: 125.2628 cm^3
• 极化性: 48.757652 Å^3
• 极化表面积: 140.26 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