methyl 3-{[3-methoxy-3-oxo-2-(phenylformamido)propyl]sulfanyl}-2-(phenylformamido)propanoate

• ChemBase ID: 202068
• Molecular Formular: C22H24N2O6S
• Molecular Mass: 444.50076
• Monoisotopic Mass: 444.1355075
• SMILES: C(=O)(NC(C(=O)OC)CSCC(NC(=O)c1ccccc1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)C(NC(=O)c1ccccc1)CSCC(C(=O)OC)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O6S/c1-29-21(27)17(23-19(25)15-9-5-3-6-10-15)13-31-14-18(22(28)30-2)24-20(26)16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: OEFFFEWEQXAIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-methoxy-3-oxo-2-(phenylformamido)propyl]sulfanyl}-2-(phenylformamido)propanoate
• IUPAC Traditional name: methyl 3-{[3-methoxy-3-oxo-2-(phenylformamido)propyl]sulfanyl}-2-(phenylformamido)propanoate

Database IDs

• PubChem SID: 164257978
• PubChem CID: 5129866

CALCULATED PROPERTIES

• Acid pKa: 14.714032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1279502
• LogD (pH = 7.4): 2.1279504
• Log P: 2.1279504
• Molar Refractivity: 116.6243 cm^3
• Polarizability: 44.97241 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds