3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid

• ChemBase编号: 119674
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)NCCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c21-17(22)16(13-15-9-5-2-6-10-15)20-18(23)19-12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)(H2,19,20,23)
• InChIKey: IOPNVZDAZXKDEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid
• IUPAC传统名: 3-phenyl-2-{[(2-phenylethyl)carbamoyl]amino}propanoic acid
• 别名: (S)-2-(3-phenethylureido)-3-phenylpropanoic acid

登记号

• PubChem SID: 162107994
• PubChem CID: 3776455

理论计算性质

• Acid pKa: 3.9997966
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2900492
• LogD (pH = 7.4): -0.35946032
• Log P: 2.7997265
• 摩尔折射率: 87.5011 cm^3
• 极化性: 33.825417 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 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