3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid

• ChemBase编号: 277318
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(Nc1c(C)cccc1)CN(CCC(=O)O)C
• Canonical SMILES: CN(CC(=O)Nc1ccccc1C)CCC(=O)O
• InChI: InChI=1S/C13H18N2O3/c1-10-5-3-4-6-11(10)14-12(16)9-15(2)8-7-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
• InChIKey: WVGMJMBSFUOULA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid
• IUPAC传统名: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid
• 别名: 3-[methyl({[(2-methylphenyl)carbamoyl]methyl})amino]propanoic acid

登记号

• MDL号: MFCD12846277
• PubChem SID: 164333228
• PubChem CID: 53532404

理论计算性质

• Acid pKa: 3.173289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3547713
• LogD (pH = 7.4): -1.5632917
• Log P: -1.3558466
• 摩尔折射率: 70.1752 cm^3
• 极化性: 26.389917 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.217

产品相关信息

• 纯度: 95%