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

• ChemBase编号: 207679
• 分子式: C24H28N2O7
• 平均质量: 456.48832
• 单一同位素质量: 456.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)C
• InChI: InChI=1S/C24H28N2O7/c1-6-11(2)22(23(29)30)26-21(28)10-25-20(27)8-17-13(4)16-7-15-12(3)14(5)32-18(15)9-19(16)33-24(17)31/h7,9,11,22H,6,8,10H2,1-5H3,(H,25,27)(H,26,28)(H,29,30)/t11-,22+/m1/s1
• InChIKey: PEBXWDNMPRUNCE-XFNZEKPQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-[2-(2-{2,3,5-trimethyl-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-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]pentanoic acid

登记号

• PubChem SID: 164263589
• PubChem CID: 1780564

理论计算性质

• Acid pKa: 3.8737926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5340337
• LogD (pH = 7.4): -1.0619373
• Log P: 2.1649995
• 摩尔折射率: 119.1836 cm^3
• 极化性: 46.8351 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