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

• ChemBase ID: 160178
• Molecular Formular: C19H39NO3
• Molecular Mass: 329.51786
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3R)-2-amino-3-hydroxy-15-methylhexadecanoate
• IUPAC Traditional name: ethyl (2R,3R)-2-amino-3-hydroxy-15-methylhexadecanoate
• Synonyms: 2-Amino-3-hydroxy-15-methyl-hexadecanoic Acid Ethyl Ester

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 14.348368
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6001763
• LogD (pH = 7.4): 4.8777027
• Log P: 4.9934525
• Molar Refractivity: 95.6611 cm^3
• Polarizability: 38.63506 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid

DETAILS

Toronto Research Chemicals - A611240

Sphinganine derivative.