(2S,3R)-2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

• ChemBase编号: 206392
• 分子式: C22H28N2O8
• 平均质量: 448.46632
• 单一同位素质量: 448.18456587
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC)C
• InChI: InChI=1S/C22H28N2O8/c1-6-11(2)20(21(27)28)24-18(26)10-23-17(25)9-14-12(3)19-15(31-5)7-13(30-4)8-16(19)32-22(14)29/h7-8,11,20H,6,9-10H2,1-5H3,(H,23,25)(H,24,26)(H,27,28)/t11-,20+/m1/s1
• InChIKey: MTODOOJHFQCJAT-GIPWTMENSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164262302
• PubChem CID: 1807609

理论计算性质

• Acid pKa: 3.8737922
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6534149
• LogD (pH = 7.4): -2.249387
• Log P: 0.97755075
• 摩尔折射率: 113.078 cm^3
• 极化性: 44.059017 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 10
• 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