(2S)-3-methyl-2-(2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase编号: 206631
• 分子式: C18H20N2O7
• 平均质量: 376.3606
• 单一同位素质量: 376.12705099
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H20N2O7/c1-10(2)17(18(24)25)20-14(21)8-19-15(22)9-26-12-5-3-11-4-6-16(23)27-13(11)7-12/h3-7,10,17H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,24,25)/t17-/m0/s1
• InChIKey: HAJNTYBQBCQKOX-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262541
• PubChem CID: 1776181

理论计算性质

• Acid pKa: 3.5990505
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5469092
• LogD (pH = 7.4): -2.9940147
• Log P: 0.34936464
• 摩尔折射率: 93.1929 cm^3
• 极化性: 36.02937 Å^3
• 极化表面积: 131.03 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