(1S,2R)-2-dodecanamido-3-ethoxy-3-oxo-1-phenylpropyl dodecanoate

• ChemBase ID: 184668
• Molecular Formular: C35H59NO5
• Molecular Mass: 573.84666
• Monoisotopic Mass: 573.43932399
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCC)c1ccccc1)(C(=O)OCC)NC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H]([C@H](c1ccccc1)OC(=O)CCCCCCCCCCC)C(=O)OCC
• InChI: InChI=1S/C35H59NO5/c1-4-7-9-11-13-15-17-19-24-28-31(37)36-33(35(39)40-6-3)34(30-26-22-21-23-27-30)41-32(38)29-25-20-18-16-14-12-10-8-5-2/h21-23,26-27,33-34H,4-20,24-25,28-29H2,1-3H3,(H,36,37)/t33-,34+/m1/s1
• InChIKey: OKUWXYARPJNDGU-NOCHOARKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240578
• PubChem CID: 16396048

CALCULATED PROPERTIES

• Acid pKa: 12.239955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 10.3246
• LogD (pH = 7.4): 10.324595
• Log P: 10.3246
• Molar Refractivity: 166.5086 cm^3
• Polarizability: 66.47213 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds