2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid

• ChemBase编号: 181165
• 分子式: C30H44N4O11
• 平均质量: 636.69056
• 单一同位素质量: 636.30065825
• SMILES: C(=O)(NC(C(=O)NC(C(=O)O)CCC(=O)OC(C)(C)C)CCC(=O)N)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)CCC(C(=O)NC(C(=O)O)CCC(=O)OC(C)(C)C)NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H44N4O11/c1-29(2,3)44-23(36)15-13-20(27(40)41)33-25(38)19(12-14-22(31)35)32-26(39)21(16-24(37)45-30(4,5)6)34-28(42)43-17-18-10-8-7-9-11-18/h7-11,19-21H,12-17H2,1-6H3,(H2,31,35)(H,32,39)(H,33,38)(H,34,42)(H,40,41)
• InChIKey: XPPVPEBAMOGLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid
• IUPAC传统名: 2-[2-(2-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxy)-4-oxobutanamido)-4-carbamoylbutanamido]-5-(tert-butoxy)-5-oxopentanoic acid

登记号

• PubChem SID: 164237075
• PubChem CID: 3348196

理论计算性质

• Acid pKa: 3.7881763
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -0.95811
• LogD (pH = 7.4): -2.512271
• Log P: 0.755513
• 摩尔折射率: 157.3599 cm^3
• 极化性: 62.32753 Å^3
• 极化表面积: 229.52 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds