(2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

• ChemBase编号: 203345
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)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(c2C)O)C
• InChI: InChI=1S/C21H26N2O7/c1-5-10(2)18(20(27)28)23-17(26)9-22-16(25)8-14-11(3)13-6-7-15(24)12(4)19(13)30-21(14)29/h6-7,10,18,24H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)/t10-,18+/m1/s1
• InChIKey: AWWHCQCUTCGLFI-MGNBDDOMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-{2-[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164259255
• PubChem CID: 6351825

理论计算性质

• Acid pKa: 3.8737724
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.12905191
• LogD (pH = 7.4): -1.7859586
• Log P: 1.5027493
• 摩尔折射率: 107.1737 cm^3
• 极化性: 41.36791 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