benzyl N-[(1S)-2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl]carbamate

• ChemBase编号: 153732
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: CC(C)[C@@H](C(=O)NC(Cc1ccccc1)C=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=CC(NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
• InChIKey: NGBKFLTYGSREKK-ANYOKISRSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1S)-2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl]carbamate
• IUPAC传统名: benzyl N-[(1S)-2-methyl-1-[(1-oxo-3-phenylpropan-2-yl)carbamoyl]propyl]carbamate
• 别名: Calpain Inhibitor III; MDL 28170

登记号

• CAS号: 88191-84-8
• MDL号: MFCD00798796
• PubChem SID: 24278565; 162247871
• PubChem CID: 11199915

理论计算性质

• Acid pKa: 12.718617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.432586
• LogD (pH = 7.4): 3.432584
• Log P: 3.432586
• 摩尔折射率: 106.1639 cm^3
• 极化性: 41.516533 Å^3
• 极化表面积: 84.5 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: DMSO: soluble26 mg/mL; H2O: insoluble; methanol: soluble

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: 2-8°C

药理学性质

• 相关基因信息: human ... CAPN1(823), CAPN2(824)

产品相关信息

• 纯度: ≥95% (HPLC)
• 主要成分: Peptide Content, >90%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C22H26N2O4

详细说明

Sigma Aldrich - M6690

Amino Acid Sequence
Z-Val-Phe-al
Biochem/physiol Actions
MDL 28170 is a potent cell permeable calpain I and II inhibitor; reduces capsaicin-mediated cell death in cultured dorsal root ganglion neurons. Reduced occurrence of apoptosis in H2O2 and A23187 treated PC12 cells. γ-secretase-inhibitor.