1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate

• ChemBase编号: 203005
• 分子式: C31H34N2O7
• 平均质量: 546.61086
• 单一同位素质量: 546.23660144
• SMILES: C(=O)(OCc1ccccc1)NCCCC(=O)N[C@@H](C(=O)OCc1ccccc1)CCC(=O)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)CCCNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C31H34N2O7/c34-28(17-10-20-32-31(37)40-23-26-15-8-3-9-16-26)33-27(30(36)39-22-25-13-6-2-7-14-25)18-19-29(35)38-21-24-11-4-1-5-12-24/h1-9,11-16,27H,10,17-23H2,(H,32,37)(H,33,34)/t27-/m1/s1
• InChIKey: GLEQLVVZSFGUJA-HHHXNRCGSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate
• IUPAC传统名: 1,5-dibenzyl (2R)-2-(4-{[(benzyloxy)carbonyl]amino}butanamido)pentanedioate

登记号

• PubChem SID: 164258915
• PubChem CID: 15166742

理论计算性质

• Acid pKa: 12.256557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.391874
• LogD (pH = 7.4): 4.3918686
• Log P: 4.391874
• 摩尔折射率: 147.989 cm^3
• 极化性: 58.098114 Å^3
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds