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

• ChemBase编号: 215796
• 分子式: C23H22N2O7
• 平均质量: 438.42998
• 单一同位素质量: 438.14270105
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCC(=O)N[C@@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H22N2O7/c1-13-16-8-7-15(26)10-19(16)32-23(31)17(13)11-20(27)24-12-21(28)25-18(22(29)30)9-14-5-3-2-4-6-14/h2-8,10,18,26H,9,11-12H2,1H3,(H,24,27)(H,25,28)(H,29,30)/t18-/m1/s1
• InChIKey: JTQLALMTODKNTM-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271706
• PubChem CID: 16406347

理论计算性质

• Acid pKa: 3.8030605
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.38793215
• LogD (pH = 7.4): -2.1014402
• Log P: 1.3135904
• 摩尔折射率: 113.1549 cm^3
• 极化性: 43.637352 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: Rare Derivatives of Natural Compounds