4-methyl-2-({[(4-methylphenyl)methyl]carbamoyl}amino)pentanoic acid

• ChemBase编号: 253218
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(NC(C(=O)O)CC(C)C)NCc1ccc(cc1)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C15H22N2O3/c1-10(2)8-13(14(18)19)17-15(20)16-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3,(H,18,19)(H2,16,17,20)
• InChIKey: YLOIVAYOFFVRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-({[(4-methylphenyl)methyl]carbamoyl}amino)pentanoic acid
• IUPAC传统名: 4-methyl-2-({[(4-methylphenyl)methyl]carbamoyl}amino)pentanoic acid
• 别名: 4-methyl-2-({[(4-methylbenzyl)amino]carbonyl}amino)pentanoic acid

登记号

• MDL号: MFCD08729263
• PubChem SID: 164309128
• PubChem CID: 3814972

理论计算性质

• Acid pKa: 4.15083
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.256944
• LogD (pH = 7.4): -0.44403186
• Log P: 2.6222706
• 摩尔折射率: 76.8419 cm^3
• 极化性: 29.688955 Å^3
• 极化表面积: 78.43 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): 3.569

产品相关信息

• 纯度: 95%