2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}propanamido)hexanoic acid

• ChemBase编号: 188927
• 分子式: C30H41N3O7
• 平均质量: 555.66244
• 单一同位素质量: 555.29445067
• SMILES: C(=O)(NC(C(=O)NC(C(=O)O)CCCC)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)C(Cc1ccc(cc1)OCc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H41N3O7/c1-6-7-13-24(28(36)37)32-26(34)20(2)31-27(35)25(33-29(38)40-30(3,4)5)18-21-14-16-23(17-15-21)39-19-22-11-9-8-10-12-22/h8-12,14-17,20,24-25H,6-7,13,18-19H2,1-5H3,(H,31,35)(H,32,34)(H,33,38)(H,36,37)
• InChIKey: IWRKIHCCVLZYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[4-(benzyloxy)phenyl]-2-{[(tert-butoxy)carbonyl]amino}propanamido}propanamido)hexanoic acid
• IUPAC传统名: 2-(2-{3-[4-(benzyloxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanamido}propanamido)hexanoic acid

登记号

• PubChem SID: 164244837
• PubChem CID: 3737352

理论计算性质

• Acid pKa: 3.9697065
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.936549
• LogD (pH = 7.4): 1.2989454
• Log P: 4.475136
• 摩尔折射率: 149.3859 cm^3
• 极化性: 58.606316 Å^3
• 极化表面积: 143.06 Å^2
• 可自由旋转的化学键: 16
• 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