methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 161691
• 分子式: C27H28N2O6S
• 平均质量: 508.58602
• 单一同位素质量: 508.16680763
• SMILES: c1(ccc(cc1SCC(C(=O)OC)NC(=O)OCc1ccccc1)NC(=O)C)OCc1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)OCc1ccccc1)CSc1cc(ccc1OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C27H28N2O6S/c1-19(30)28-22-13-14-24(34-16-20-9-5-3-6-10-20)25(15-22)36-18-23(26(31)33-2)29-27(32)35-17-21-11-7-4-8-12-21/h3-15,23H,16-18H2,1-2H3,(H,28,30)(H,29,32)
• InChIKey: PTKFYPRDXJFAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: methyl 3-{[2-(benzyloxy)-5-acetamidophenyl]sulfanyl}-2-{[(benzyloxy)carbonyl]amino}propanoate
• 别名: S-[5-(Acetylamino)-2-(phenylmethoxy)phenyl]-N-[(phenylmethoxy)carbonyl]cysteine Methyl Ester; N-Benzyloxycarbonyl-5-(3-acetamido-6-benzyloxypenyl)cysteine Methyl Ester

登记号

• CAS号: 37398-28-0
• PubChem SID: 162255826
• PubChem CID: 3261315

理论计算性质

• Acid pKa: 12.94571
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3477507
• LogD (pH = 7.4): 4.347749
• Log P: 4.3477507
• 摩尔折射率: 139.1877 cm^3
• 极化性: 53.68233 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid