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

• ChemBase编号: 195973
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)cc2CC)C)C
• InChI: InChI=1S/C21H27NO6/c1-6-11(3)18(21(25)26)22-20(24)13(5)27-16-9-8-15-14(7-2)10-17(23)28-19(15)12(16)4/h8-11,13,18H,6-7H2,1-5H3,(H,22,24)(H,25,26)/t11-,13?,18-/m0/s1
• InChIKey: GDLHEECSLQKGOI-PLHJJSIISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251883
• PubChem CID: 16398693

理论计算性质

• Acid pKa: 3.6077867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8375196
• LogD (pH = 7.4): 0.38505813
• Log P: 3.7253654
• 摩尔折射率: 103.4085 cm^3
• 极化性: 40.161594 Å^3
• 极化表面积: 101.93 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: Derivatives & analogs of Natural Compounds