methyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(3-nitrophenyl)propanoate

• ChemBase编号: 280840
• 分子式: C15H20N2O7
• 平均质量: 340.3285
• 单一同位素质量: 340.12705099
• SMILES: [N+](=O)(c1cc([C@@H]([C@H](C(=O)OC)O)NC(=O)OC(C)(C)C)ccc1)[O-]
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1cccc(c1)[N+](=O)[O-])NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C15H20N2O7/c1-15(2,3)24-14(20)16-11(12(18)13(19)23-4)9-6-5-7-10(8-9)17(21)22/h5-8,11-12,18H,1-4H3,(H,16,20)/t11-,12+/m0/s1
• InChIKey: DDWOWVWUEKDOEY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(3-nitrophenyl)propanoate
• IUPAC传统名: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-(3-nitrophenyl)propanoate
• 别名: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-(3-nitrophenyl)propanoate

登记号

• MDL号: MFCD09971696
• PubChem SID: 180666371
• PubChem CID: 11067770

理论计算性质

• Acid pKa: 11.921478
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7365943
• LogD (pH = 7.4): 1.7365817
• Log P: 1.7365946
• 摩尔折射率: 83.2906 cm^3
• 极化性: 32.21555 Å^3
• 极化表面积: 130.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.764

产品相关信息

• 纯度: 95%