benzyl (2R)-4-{[2-(benzyloxy)-2-oxoethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate

• ChemBase编号: 209049
• 分子式: C29H30N2O7
• 平均质量: 518.5577
• 单一同位素质量: 518.20530131
• SMILES: C(=O)(N[C@@H](C(=O)OCc1ccccc1)CCC(=O)NCC(=O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(CC[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)NCC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30N2O7/c32-26(30-18-27(33)36-19-22-10-4-1-5-11-22)17-16-25(28(34)37-20-23-12-6-2-7-13-23)31-29(35)38-21-24-14-8-3-9-15-24/h1-15,25H,16-21H2,(H,30,32)(H,31,35)/t25-/m1/s1
• InChIKey: PLNRXNZWMSENFG-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-4-{[2-(benzyloxy)-2-oxoethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate
• IUPAC传统名: benzyl (2R)-4-{[2-(benzyloxy)-2-oxoethyl]carbamoyl}-2-{[(benzyloxy)carbonyl]amino}butanoate

登记号

• PubChem SID: 164264959
• PubChem CID: 16402573

理论计算性质

• Acid pKa: 12.302903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8661997
• LogD (pH = 7.4): 3.8661952
• Log P: 3.8662
• 摩尔折射率: 138.5346 cm^3
• 极化性: 54.42237 Å^3
• 极化表面积: 120.03 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: Rare Derivatives of Natural Compounds