(2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid

• ChemBase编号: 216492
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)c(co3)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)C
• InChI: InChI=1S/C24H28N2O7/c1-6-11(2)21(23(29)30)26-18(28)9-25-17(27)8-15-14(5)20-16(33-24(15)31)7-12(3)19-13(4)10-32-22(19)20/h7,10-11,21H,6,8-9H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t11-,21+/m1/s1
• InChIKey: ZTUUBFYOBDOHPM-FIKIJFGZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-[2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamido]pentanoic acid

登记号

• PubChem SID: 164272402
• PubChem CID: 16406807

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.84789383
• LogD (pH = 7.4): -0.74807656
• Log P: 2.4788594
• 摩尔折射率: 119.0751 cm^3
• 极化性: 46.83823 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