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

• ChemBase编号: 206510
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)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)ccc(c2)O)C
• InChI: InChI=1S/C20H24N2O7/c1-4-10(2)18(19(26)27)22-17(25)9-21-16(24)8-14-11(3)13-6-5-12(23)7-15(13)29-20(14)28/h5-7,10,18,23H,4,8-9H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)/t10-,18+/m1/s1
• InChIKey: IIZWEFCOOOTQDQ-MGNBDDOMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262420
• PubChem CID: 6351691

理论计算性质

• Acid pKa: 3.8737366
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.643966
• LogD (pH = 7.4): -2.3916838
• Log P: 0.9893279
• 摩尔折射率: 102.1325 cm^3
• 极化性: 39.61173 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