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

• ChemBase编号: 203498
• 分子式: C19H22N2O7
• 平均质量: 390.38718
• 单一同位素质量: 390.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H22N2O7/c1-9(2)17(18(25)26)21-16(24)8-20-15(23)7-13-10(3)12-5-4-11(22)6-14(12)28-19(13)27/h4-6,9,17,22H,7-8H2,1-3H3,(H,20,23)(H,21,24)(H,25,26)/t17-/m0/s1
• InChIKey: ARWOYNMARWJMCQ-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259408
• PubChem CID: 6851234

理论计算性质

• Acid pKa: 3.8049424
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.1549456
• LogD (pH = 7.4): -2.869403
• Log P: 0.5447593
• 摩尔折射率: 97.5315 cm^3
• 极化性: 37.785686 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