3-({[(1S)-1-carboxy-2-methylbutyl]carbamoyl}amino)benzoic acid

• ChemBase编号: 199464
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O5/c1-3-8(2)11(13(19)20)16-14(21)15-10-6-4-5-9(7-10)12(17)18/h4-8,11H,3H2,1-2H3,(H,17,18)(H,19,20)(H2,15,16,21)/t8?,11-/m0/s1
• InChIKey: MTEYIMMMGHLDNK-LYNSQETBSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1S)-1-carboxy-2-methylbutyl]carbamoyl}amino)benzoic acid
• IUPAC传统名: 3-({[(1S)-1-carboxy-2-methylbutyl]carbamoyl}amino)benzoic acid

登记号

• PubChem SID: 164255374
• PubChem CID: 16399407

理论计算性质

• Acid pKa: 3.3069391
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5121518
• LogD (pH = 7.4): -4.4630766
• Log P: 2.137481
• 摩尔折射率: 75.9257 cm^3
• 极化性: 28.497156 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 6
• 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