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

• ChemBase编号: 202491
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-9(2)17(19(26)27)22-16(25)8-21-15(24)7-13-10(3)12-5-6-14(23)11(4)18(12)29-20(13)28/h5-6,9,17,23H,7-8H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t17-/m0/s1
• InChIKey: YGSSCRKUYPZMGM-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258401
• PubChem CID: 6851222

理论计算性质

• Acid pKa: 3.804973
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.6400316
• LogD (pH = 7.4): -2.2636778
• Log P: 1.0581807
• 摩尔折射率: 102.5727 cm^3
• 极化性: 39.54065 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 7
• 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