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

• ChemBase编号: 180718
• 分子式: C21H29N3O8
• 平均质量: 451.47026
• 单一同位素质量: 451.1954649
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(CC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC(C(=O)NC(C(=O)O)CCC(=O)N)CC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H29N3O8/c1-21(2,3)32-17(26)11-15(18(27)23-14(19(28)29)9-10-16(22)25)24-20(30)31-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H2,22,25)(H,23,27)(H,24,30)(H,28,29)
• InChIKey: AVDPHNNOSOYOHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236628
• PubChem CID: 3832053

理论计算性质

• Acid pKa: 3.262226
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.7733325
• LogD (pH = 7.4): -2.9885075
• Log P: 0.445329
• 摩尔折射率: 110.6974 cm^3
• 极化性: 43.725254 Å^3
• 极化表面积: 174.12 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds