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

• ChemBase编号: 205287
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1cc(C)cc2c1c(C)cc(=O)o2)C
• InChI: InChI=1S/C21H26N2O7/c1-5-12(3)20(21(27)28)23-16(24)9-22-17(25)10-29-14-6-11(2)7-15-19(14)13(4)8-18(26)30-15/h6-8,12,20H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t12-,20-/m0/s1
• InChIKey: GBQJOVPYTAIKPU-YUNKPMOVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261197
• PubChem CID: 1772575

理论计算性质

• Acid pKa: 3.6736195
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.21754107
• LogD (pH = 7.4): -1.7091659
• Log P: 1.6067493
• 摩尔折射率: 107.1171 cm^3
• 极化性: 41.43614 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 9
• 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