ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate

• ChemBase ID: 181106
• Molecular Formular: C33H47NO5
• Molecular Mass: 537.72998
• Monoisotopic Mass: 537.34542361
• SMILES: [C@@H]([C@@H](OC(=O)Cc1ccccc1)c1ccccc1)(C(=O)OCC)NC(=O)CCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)OC(=O)Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C33H47NO5/c1-3-5-6-7-8-9-10-11-12-13-20-25-29(35)34-31(33(37)38-4-2)32(28-23-18-15-19-24-28)39-30(36)26-27-21-16-14-17-22-27/h14-19,21-24,31-32H,3-13,20,25-26H2,1-2H3,(H,34,35)/t31-,32+/m1/s1
• InChIKey: PHGUZJJNHHGPDZ-ZWXJPIIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate
• IUPAC Traditional name: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-tetradecanamidopropanoate

Database IDs

• PubChem SID: 164237016
• PubChem CID: 16395131

CALCULATED PROPERTIES

• Acid pKa: 12.213633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 8.346424
• LogD (pH = 7.4): 8.346418
• Log P: 8.346424
• Molar Refractivity: 154.3966 cm^3
• Polarizability: 61.33089 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds