methyl 3-(benzoyloxy)-2-(phenylformamido)propanoate

• ChemBase ID: 293076
• Molecular Formular: C18H17NO5
• Molecular Mass: 327.33128
• Monoisotopic Mass: 327.11067265
• SMILES: O=C(OCC(NC(=O)c1ccccc1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C18H17NO5/c1-23-18(22)15(19-16(20)13-8-4-2-5-9-13)12-24-17(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H,19,20)
• InChIKey: MDDRCWVRHYLORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(benzoyloxy)-2-(phenylformamido)propanoate
• IUPAC Traditional name: methyl 3-(benzoyloxy)-2-(phenylformamido)propanoate
• Synonyms: 2-Benzamido-3-methoxy-3-oxopropyl benzoate

Database IDs

• CAS Number: 1239450-42-0
• PubChem SID: 180678607
• PubChem CID: 46872911

CALCULATED PROPERTIES

• Acid pKa: 14.997646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6885936
• LogD (pH = 7.4): 2.6885936
• Log P: 2.6885936
• Molar Refractivity: 86.7464 cm^3
• Polarizability: 33.49262 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%