(2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase编号: 201230
• 分子式: C22H21NO7
• 平均质量: 411.40464
• 单一同位素质量: 411.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C22H21NO7/c1-12-16-7-6-15(25)11-19(16)30-22(29)17(12)8-9-20(26)23-18(21(27)28)10-13-2-4-14(24)5-3-13/h2-7,11,18,24-25H,8-10H2,1H3,(H,23,26)(H,27,28)/t18-/m0/s1
• InChIKey: BYFDOESZBSWNRE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC传统名: (2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-(4-hydroxyphenyl)propanoic acid

登记号

• PubChem SID: 164257140
• PubChem CID: 6851199

理论计算性质

• Acid pKa: 3.4209516
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.490025
• LogD (pH = 7.4): -0.99239576
• Log P: 2.559877
• 摩尔折射率: 106.9333 cm^3
• 极化性: 41.176895 Å^3
• 极化表面积: 133.16 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