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

• ChemBase编号: 203679
• 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)CCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)18(20(27)28)23-17(26)9-22-16(25)8-6-14-11(3)13-5-7-15(24)12(4)19(13)30-21(14)29/h5,7,10,18,24H,6,8-9H2,1-4H3,(H,22,25)(H,23,26)(H,27,28)/t18-/m0/s1
• InChIKey: JXWHSYHGZNFBOB-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259589
• PubChem CID: 6851237

理论计算性质

• Acid pKa: 3.912109
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.092077926
• LogD (pH = 7.4): -1.7651094
• Log P: 1.5027493
• 摩尔折射率: 107.1737 cm^3
• 极化性: 41.368 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