(2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylpentanoic acid

• ChemBase编号: 200694
• 分子式: C23H31NO6
• 平均质量: 417.49534
• 单一同位素质量: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
• InChI: InChI=1S/C23H31NO6/c1-6-8-9-16-12-19(25)30-21-14(4)18(11-10-17(16)21)29-15(5)22(26)24-20(23(27)28)13(3)7-2/h10-13,15,20H,6-9H2,1-5H3,(H,24,26)(H,27,28)/t13-,15?,20-/m0/s1
• InChIKey: DJTNPIMWQHAAEA-UKEAJUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3S)-2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164256604
• PubChem CID: 16399694

理论计算性质

• Acid pKa: 3.6076818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7265556
• LogD (pH = 7.4): 1.2741584
• Log P: 4.614503
• 摩尔折射率: 112.6105 cm^3
• 极化性: 43.830585 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 10
• 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