ethyl (2R,3R)-2-amino-3-hydroxy-15-methylhexadecanoate

• ChemBase编号: 160178
• 分子式: C19H39NO3
• 平均质量: 329.51786
• 单一同位素质量: 329.29299411
• SMILES: [C@@H]([C@H](C(=O)OCC)N)(O)CCCCCCCCCCCC(C)C
• Canonical SMILES: CCOC(=O)[C@@H]([C@@H](CCCCCCCCCCCC(C)C)O)N
• InChI: InChI=1S/C19H39NO3/c1-4-23-19(22)18(20)17(21)15-13-11-9-7-5-6-8-10-12-14-16(2)3/h16-18,21H,4-15,20H2,1-3H3/t17-,18-/m1/s1
• InChIKey: QCSTXHIBWMQIGZ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3R)-2-amino-3-hydroxy-15-methylhexadecanoate
• IUPAC传统名: ethyl (2R,3R)-2-amino-3-hydroxy-15-methylhexadecanoate
• 别名: 2-Amino-3-hydroxy-15-methyl-hexadecanoic Acid Ethyl Ester

登记号

• CAS号: 750560-88-4
• PubChem SID: 162254313
• PubChem CID: 11056584

理论计算性质

• Acid pKa: 14.348368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6001763
• LogD (pH = 7.4): 4.8777027
• Log P: 4.9934525
• 摩尔折射率: 95.6611 cm^3
• 极化性: 38.63506 Å^3
• 极化表面积: 72.55 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - A611240

Sphinganine derivative.