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

• ChemBase编号: 200947
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: C(=O)(Nc1c(C(=O)O)cccc1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O5/c20-15(21)12-8-4-5-9-13(12)18-17(24)19-14(16(22)23)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H,22,23)(H2,18,19,24)/t14-/m0/s1
• InChIKey: JDTDSUWLMOGBLM-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256857
• PubChem CID: 908673

理论计算性质

• Acid pKa: 3.2034764
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.60046303
• LogD (pH = 7.4): -3.4777968
• Log P: 3.1117435
• 摩尔折射率: 86.9481 cm^3
• 极化性: 32.52042 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