(2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid

• ChemBase编号: 2053
• 分子式: C23H27N3O6
• 平均质量: 441.47698
• 单一同位素质量: 441.1899856
• SMILES: NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](C(=O)N)NC(=O)[C@H](N[C@H](C(=O)O)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18+,19+/m0/s1
• InChIKey: FOJUHLDAXGNCIP-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
• IUPAC传统名: (2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
• 别名: N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine

登记号

• PubChem SID: 160965507; 46508508
• PubChem CID: 17754028

理论计算性质

JChem

• Acid pKa: 3.0992777
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.3273184
• LogD (pH = 7.4): -4.081919
• Log P: -1.1113735
• 摩尔折射率: 114.8444 cm^3
• 极化性: 45.19653 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.13
• LOG S: -4.5
• 溶解度: 1.39e-02 g/l

详细说明

DrugBank - DB02307

Drug information: experimental