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

• ChemBase编号: 203461
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C21H26N2O7/c1-11(2)8-16(20(27)28)23-19(26)10-22-18(25)7-6-15-12(3)14-5-4-13(24)9-17(14)30-21(15)29/h4-5,9,11,16,24H,6-8,10H2,1-3H3,(H,22,25)(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: DSAZMYNVUKSJTB-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259371
• PubChem CID: 6851232

理论计算性质

• Acid pKa: 3.9822252
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.17282733
• LogD (pH = 7.4): -1.9645658
• Log P: 1.3559428
• 摩尔折射率: 106.8105 cm^3
• 极化性: 41.43938 Å^3
• 极化表面积: 142.03 Å^2
• 可自由旋转的化学键: 9
• 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