(2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

• ChemBase编号: 201220
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-25-16-9-7-14(8-10-16)11-12-20-19(24)21-17(18(22)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,22,23)(H2,20,21,24)/t17-/m0/s1
• InChIKey: DPUKFMLKVXRFPE-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-({[2-(4-methoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoic acid

登记号

• PubChem SID: 164257130
• PubChem CID: 1759334

理论计算性质

• Acid pKa: 3.9200141
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0556446
• LogD (pH = 7.4): -0.5610812
• Log P: 2.6420553
• 摩尔折射率: 93.9643 cm^3
• 极化性: 36.35155 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 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