3-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

• ChemBase编号: 103849
• 分子式: C22H33N7O8
• 平均质量: 523.53952
• 单一同位素质量: 523.23906105
• SMILES: NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(CCCNC(=N)N)N)Cc1ccccc1)CC(=O)O
• InChI: InChI=1S/C22H33N7O8/c23-13(7-4-8-26-22(24)25)18(33)27-14(9-12-5-2-1-3-6-12)19(34)28-15(10-17(31)32)20(35)29-16(11-30)21(36)37/h1-3,5-6,13-16,30H,4,7-11,23H2,(H,27,33)(H,28,34)(H,29,35)(H,31,32)(H,36,37)(H4,24,25,26)
• InChIKey: SAGYNNXCQOFQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
• IUPAC传统名: 3-[2-(2-amino-5-carbamimidamidopentanamido)-3-phenylpropanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
• 别名: ARG-PHE-ASP-SER; Arg-Phe-Asp-Ser

登记号

• CAS号: 102567-19-1
• MDL号: MFCD00076457
• PubChem SID: 24890475; 162090961
• PubChem CID: 5236782

理论计算性质

• Acid pKa: -0.75627905
• 质子受体: 12
• 质子供体: 10
• LogD (pH = 5.5): -7.0396466
• LogD (pH = 7.4): -7.177486
• Log P: -7.040786
• 摩尔折射率: 138.0134 cm^3
• 极化性: 49.854553 Å^3
• 极化表面积: 270.05 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C22H33N7O8

详细说明

Sigma Aldrich - A1675

Biochem/physiol Actions
Blocks integrin-binding and nonbinding of fibronectin fragments
Other Notes
Peptide analog of Arg-Gly-Asp-Ser

参考文献

• Auffray, C. and Novotny, J., Human Immunol., 15: 381, (1986).