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

• ChemBase编号: 280851
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: [C@@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)(C(=O)OC)O
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: NCALQERIBRYGOK-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-phenylpropanoate
• IUPAC传统名: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate
• 别名: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate; (2R,3S)-N-Boc-3-Phenylisoserine methyl ester

登记号

• CAS号: 124605-42-1
• MDL号: MFCD09037385
• PubChem SID: 180666382
• PubChem CID: 11140973

理论计算性质

• Acid pKa: 12.000513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7966102
• LogD (pH = 7.4): 1.7965995
• Log P: 1.7966104
• 摩尔折射率: 75.9659 cm^3
• 极化性: 30.228645 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.021

产品相关信息

• 纯度: 95%; 95+%