2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid

• ChemBase编号: 183087
• 分子式: C18H25N3O6
• 平均质量: 379.4076
• 单一同位素质量: 379.17433554
• SMILES: N(C(=O)C(NC(=O)OCc1ccccc1)CCC(=O)N)C(C(=O)O)C(C)C
• Canonical SMILES: NC(=O)CCC(C(=O)NC(C(=O)O)C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H25N3O6/c1-11(2)15(17(24)25)21-16(23)13(8-9-14(19)22)20-18(26)27-10-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,22)(H,20,26)(H,21,23)(H,24,25)
• InChIKey: CZUIZHWORLDXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid
• IUPAC传统名: 2-(2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanamido)-3-methylbutanoic acid

登记号

• PubChem SID: 164238997
• PubChem CID: 3695607

理论计算性质

• Acid pKa: 3.705157
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0190499
• LogD (pH = 7.4): -2.5286095
• Log P: 0.7747824
• 摩尔折射率: 95.0829 cm^3
• 极化性: 37.370895 Å^3
• 极化表面积: 147.82 Å^2
• 可自由旋转的化学键: 11
• 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