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

• ChemBase编号: 205929
• 分子式: C24H32N2O7
• 平均质量: 460.52008
• 单一同位素质量: 460.22095137
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)O)cc(c2)C
• InChI: InChI=1S/C24H32N2O7/c1-5-7-8-16-11-21(29)33-18-10-14(3)9-17(22(16)18)32-13-20(28)25-12-19(27)26-23(24(30)31)15(4)6-2/h9-11,15,23H,5-8,12-13H2,1-4H3,(H,25,28)(H,26,27)(H,30,31)/t15-,23-/m0/s1
• InChIKey: GCNFIIVKIOMQFP-WNSKOXEYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261839
• PubChem CID: 16401481

理论计算性质

• Acid pKa: 3.6731925
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1157526
• LogD (pH = 7.4): -0.37562534
• Log P: 2.9404552
• 摩尔折射率: 120.9201 cm^3
• 极化性: 46.926228 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 12
• 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