(2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}pentanoic acid

• ChemBase编号: 211476
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(C(=O)N[C@H](C(=O)O)C(CC)C)ccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cccc(c1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H21NO5/c1-3-13(2)19(21(25)26)23-20(24)16-9-6-8-14(11-16)17-12-15-7-4-5-10-18(15)28-22(17)27/h4-13,19H,3H2,1-2H3,(H,23,24)(H,25,26)/t13?,19-/m0/s1
• InChIKey: JJIYXVXBBVJWCK-YFKXAPIDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[3-(2-oxo-2H-chromen-3-yl)phenyl]formamido}pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{[3-(2-oxochromen-3-yl)phenyl]formamido}pentanoic acid

登记号

• PubChem SID: 164267386
• PubChem CID: 16403890

理论计算性质

• Acid pKa: 3.4509647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8657314
• LogD (pH = 7.4): 0.5150936
• Log P: 3.904575
• 摩尔折射率: 104.1509 cm^3
• 极化性: 39.760136 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 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