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

• ChemBase ID: 199784
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: [C@H]([C@@H](OC(=O)Cc1ccccc1)c1ccccc1)(NC(=O)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)OC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H27NO5/c1-2-32-27(31)25(28-23(29)18-20-12-6-3-7-13-20)26(22-16-10-5-11-17-22)33-24(30)19-21-14-8-4-9-15-21/h3-17,25-26H,2,18-19H2,1H3,(H,28,29)/t25-,26+/m1/s1
• InChIKey: QIKMZCUNAXHQOA-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255694
• PubChem CID: 16399481

CALCULATED PROPERTIES

• Acid pKa: 12.0611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5899725
• LogD (pH = 7.4): 4.5899644
• Log P: 4.5899725
• Molar Refractivity: 123.8806 cm^3
• Polarizability: 48.820293 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds