(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl hexadecanoate

• ChemBase ID: 185126
• Molecular Formular: C27H45NO4
• Molecular Mass: 447.6505
• Monoisotopic Mass: 447.33485893
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCCCCCC)c1ccccc1)(C(=O)OCC)N
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)OCC)N)c1ccccc1
• InChI: InChI=1S/C27H45NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-24(29)32-26(23-20-17-16-18-21-23)25(28)27(30)31-4-2/h16-18,20-21,25-26H,3-15,19,22,28H2,1-2H3/t25-,26+/m1/s1
• InChIKey: OUVBUIRXQDERDF-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl hexadecanoate
• IUPAC Traditional name: (1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl hexadecanoate

Database IDs

• PubChem SID: 164241036
• PubChem CID: 16396187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8939476
• LogD (pH = 7.4): 7.56159
• Log P: 7.582375
• Molar Refractivity: 129.4329 cm^3
• Polarizability: 52.058834 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds