(2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylic acid

• ChemBase编号: 106028
• 分子式: C15H26N2O5
• 平均质量: 314.37734
• 单一同位素质量: 314.18417194
• SMILES: CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)NCCC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O)C
• InChI: InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
• InChIKey: SCMSYZJDIQPSDI-SRVKXCTJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylic acid
• IUPAC传统名: (2S,3S)-3-{[(1S)-3-methyl-1-[(3-methylbutyl)carbamoyl]butyl]carbamoyl}oxirane-2-carboxylic acid
• 别名: [2S,3S]-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane; E-64c; (2S,3S)-trans-Epoxysuccinyl-L-leucylamido-3-methylbutane; E-64c

登记号

• CAS号: 76684-89-4
• MDL号: MFCD00132882
• PubChem SID: 24894369; 162093882
• PubChem CID: 123664

理论计算性质

• Acid pKa: 3.6650343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.75443596
• LogD (pH = 7.4): -2.241081
• Log P: 1.0781465
• 摩尔折射率: 78.8154 cm^3
• 极化性: 31.35393 Å^3
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C
• RTECS编号: RR0404200
• 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 ... CAPN1(823)

详细说明

MP Biomedicals - 02195985

Inhibitor for thiol protease.

Sigma Aldrich - E0514

Linkage
Synthetic analog of E-64
Biochem/physiol Actions
Cysteine protease inhibitor; membrane-impermeable calpain inhibitor. Significantly reduces calpain-mediated depletion of microtubule-associated protein (MAP2) in an animal model of an ischemic brain.1