benzyl 2-[(1-{[(hydroxycarbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase编号: 155526
• 分子式: C21H30N4O6
• 平均质量: 434.4861
• 单一同位素质量: 434.2165347
• SMILES: CC(C)CC(C(=O)NCC(=O)NO)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: ONC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C21H30N4O6/c1-14(2)11-16(19(27)22-12-18(26)24-30)23-20(28)17-9-6-10-25(17)21(29)31-13-15-7-4-3-5-8-15/h3-5,7-8,14,16-17,30H,6,9-13H2,1-2H3,(H,22,27)(H,23,28)(H,24,26)
• InChIKey: VVGFLHRPYCTXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 2-[(1-{[(hydroxycarbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 2-({1-[(hydroxycarbamoyl)methylcarbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate
• 别名: Z-Pro-Leu-Gly hydroxamate

登记号

• CAS号: 103145-74-0
• MDL号: MFCD00083286
• PubChem SID: 162249664; 24893070
• PubChem CID: 561533

理论计算性质

• Acid pKa: 8.753895
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.6585079
• LogD (pH = 7.4): 0.64002776
• Log P: 0.6587487
• 摩尔折射率: 111.2277 cm^3
• 极化性: 43.47366 Å^3
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetic acid: water (1:1): soluble50 mg/mL; methanol: soluble50 mg/mL

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

药理学性质

• 相关基因信息: human ... MMP1 (includes EG:4312)(4312)mouse ... MMP1 (includes EG:4312)(83995)rat ... MMP1 (includes EG:4312)(300339)

产品相关信息

• 纯度: ≥97% (TLC)
• Empirical Formula (Hill Notation): C21H30N4O6

详细说明

Sigma Aldrich - C8537

Amino Acid Sequence
Z-Pro-Leu-Gly
Biochem/physiol Actions
A hydroxamate inhibitor of human collagenases (MMP-1; matrix metalloproteinase 1). It is a substrate analog that interacts with the zinc moiety of MMP-1.