tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate

• ChemBase ID: 184238
• Molecular Formular: C31H45NO4
• Molecular Mass: 495.6933
• Monoisotopic Mass: 495.33485893
• SMILES: [C@H](NC(=O)Cc1ccccc1)(C(=O)OCCCCCCCCCCCCCC)[C@H](c1ccccc1)O
• Canonical SMILES: CCCCCCCCCCCCCCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C31H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-36-31(35)29(30(34)27-22-17-14-18-23-27)32-28(33)25-26-20-15-13-16-21-26/h13-18,20-23,29-30,34H,2-12,19,24-25H2,1H3,(H,32,33)/t29-,30+/m1/s1
• InChIKey: HRIMUOJUPCUAIQ-IHLOFXLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate
• IUPAC Traditional name: tetradecyl (2R,3S)-3-hydroxy-3-phenyl-2-(2-phenylacetamido)propanoate

Database IDs

• PubChem SID: 164240148
• PubChem CID: 16395923

CALCULATED PROPERTIES

• Acid pKa: 12.152912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 7.727285
• LogD (pH = 7.4): 7.727278
• Log P: 7.727285
• Molar Refractivity: 145.1422 cm^3
• Polarizability: 57.511116 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds