3-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

• ChemBase编号: 103795
• 分子式: C29H36N6O6S
• 平均质量: 596.69774
• 单一同位素质量: 596.2417039
• SMILES: CSCCC(NC(=O)C(N)Cc1c[nH]c2c1cccc2)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)
• InChIKey: RGYLYUZOGHTBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• 别名: CCK 30-33; Trp-Met-Asp-Phe-NH₂; CHOLECYSTOKININ, Fragment 30-33

登记号

• CAS号: 35144-91-3
• PubChem SID: 162103280
• PubChem CID: 4329839

理论计算性质

• Acid pKa: 3.6962147
• 质子受体: 7
• 质子供体: 7
• LogD (pH = 5.5): -1.8366581
• LogD (pH = 7.4): -2.006547
• Log P: -1.8388988
• 摩尔折射率: 157.6603 cm^3
• 极化性: 62.703262 Å^3
• 极化表面积: 209.5 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

详细说明

MP Biomedicals - 02152862

A gastrin related tetrapeptide. Potent as a releaser of insulin and other islet hormones.

参考文献

• Rehfeld, R., et al., Nature, 284: 33 (1980).