2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide

• ChemBase编号: 104370
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: CSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C23H30N4O4S/c1-32-12-11-18(24)22(30)27-20(14-16-7-9-17(28)10-8-16)23(31)26-19(21(25)29)13-15-5-3-2-4-6-15/h2-10,18-20,28H,11-14,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)
• InChIKey: BNRNLMADYYTCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide
• IUPAC传统名: 2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide
• 别名: MET-TYR-PHE AMIDE

登记号

• CAS号: 37637-13-1
• PubChem SID: 162092476
• PubChem CID: 14217239

理论计算性质

• Acid pKa: 9.520355
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -1.272434
• LogD (pH = 7.4): 0.4108502
• Log P: 1.0326803
• 摩尔折射率: 125.2219 cm^3
• 极化性: 49.004555 Å^3
• 极化表面积: 147.54 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C