ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

• ChemBase ID: 798467
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: C(=O)([C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C)OCC
• Canonical SMILES: CCOC(=O)[C@@H](N1C(=O)OC(=O)[C@@H]1C)CCc1ccccc1
• InChI: InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
• InChIKey: GFZFELCFSBCPDB-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
• IUPAC Traditional name: ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
• Synonyms: ethyl (s)-2-((s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutyrate

Database IDs

• CAS Number: 84793-24-8

CALCULATED PROPERTIES

• Acid pKa: 14.647687
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.721725
• LogD (pH = 7.4): 2.721725
• Log P: 2.721725
• Molar Refractivity: 77.8031 cm^3
• Polarizability: 30.806856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%