(2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid

• ChemBase编号: 246890
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: c1(=O)cc(C(=O)N[C@H](C(=O)O)[C@H](CC)C)ccn1C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C13H18N2O4/c1-4-8(2)11(13(18)19)14-12(17)9-5-6-15(3)10(16)7-9/h5-8,11H,4H2,1-3H3,(H,14,17)(H,18,19)/t8-,11-/m0/s1
• InChIKey: RDYDCVRECMUTNY-KWQFWETISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-[(1-methyl-2-oxopyridin-4-yl)formamido]pentanoic acid
• 别名: (2S,3S)-3-methyl-2-[(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)formamido]pentanoic acid

登记号

• MDL号: MFCD16376871
• PubChem SID: 164302800
• PubChem CID: 61132696

理论计算性质

• Acid pKa: 3.9769619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0618596
• LogD (pH = 7.4): -2.7017806
• Log P: 0.47113672
• 摩尔折射率: 69.8352 cm^3
• 极化性: 26.462606 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.693

产品相关信息

• 纯度: 95%