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

• ChemBase编号: 206661
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)CC
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc(C)cc2c1c(CC)cc(=O)o2)C
• InChI: InChI=1S/C22H28N2O7/c1-5-13(4)21(22(28)29)24-17(25)10-23-18(26)11-30-15-7-12(3)8-16-20(15)14(6-2)9-19(27)31-16/h7-9,13,21H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t13-,21-/m0/s1
• InChIKey: XNCFSPASXCGLFC-ZSEKCTLFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262571
• PubChem CID: 1776268

理论计算性质

• Acid pKa: 3.673226
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.22664757
• LogD (pH = 7.4): -1.2647495
• Log P: 2.051318
• 摩尔折射率: 111.7181 cm^3
• 极化性: 43.2649 Å^3
• 极化表面积: 131.03 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