(4S)-4-{[(1S,2S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanamido]butanoic acid

• ChemBase编号: 106376
• 分子式: C22H36N4O9
• 平均质量: 500.54264
• 单一同位素质量: 500.24822875
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)C)CCC(=O)O)CC(=O)O
• InChI: InChI=1S/C22H36N4O9/c1-6-12(4)19(22(35)24-14(10-27)9-17(31)32)26-20(33)15(7-8-16(29)30)25-21(34)18(11(2)3)23-13(5)28/h10-12,14-15,18-19H,6-9H2,1-5H3,(H,23,28)(H,24,35)(H,25,34)(H,26,33)(H,29,30)(H,31,32)/t12-,14-,15-,18-,19-/m0/s1
• InChIKey: KYUFGGNCJRWMDN-GOYXDOSHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(1S,2S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanamido]butanoic acid
• IUPAC传统名: (4S)-4-{[(1S,2S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(2S)-2-acetamido-3-methylbutanamido]butanoic acid
• 别名: N-Acetyl-Val-Glu-Ile-Asp-al; Ac-Val-Glu-Ile-Asp-CHO; Ac-VEID-CHO; Ac-Val-Glu-Ile-Asp-Aldehyde

登记号

• MDL号: MFCD01318861
• PubChem SID: 162089020
• PubChem CID: 15487887

理论计算性质

• Acid pKa: 3.8505366
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.0320177
• LogD (pH = 7.4): -7.4344387
• Log P: -1.3034414
• 摩尔折射率: 120.3259 cm^3
• 极化性: 47.48038 Å^3
• 极化表面积: 208.07 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble1 mg/mL
• 外观: white powder

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 ... CASP6(839)

产品相关信息

• 纯度: ~99% (HPLC)

详细说明

MP Biomedicals - 03AL015

An inhibitor for Caspase-6.

Sigma Aldrich - A6339

Amino Acid Sequence
NAc-Val-Glu-Ile-Asp-al
Biochem/physiol Actions
Caspase 6 inhibitor.

参考文献

• Hirata, H. et al., J. Exp. Med., 187:587 (1998).