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

• ChemBase编号: 204832
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-11(3)19(20(27)28)23-17(26)9-22-16(25)8-13-12(4)18-14(24)6-10(2)7-15(18)30-21(13)29/h6-7,11,19,24H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)/t11-,19+/m1/s1
• InChIKey: VJKRTLMTBHGSHQ-WYRIXSBYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260742
• PubChem CID: 6351964

理论计算性质

• Acid pKa: 3.8737214
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.13118228
• LogD (pH = 7.4): -1.9123988
• Log P: 1.5027493
• 摩尔折射率: 107.1737 cm^3
• 极化性: 41.36798 Å^3
• 极化表面积: 142.03 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