methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 225921
• Molecular Formular: C23H23NO5S
• Molecular Mass: 425.49742
• Monoisotopic Mass: 425.12969384
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@H](C(=O)OC)CCSC)C)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C23H23NO5S/c1-14-19(25)16-10-7-11-17(21(16)29-20(14)15-8-5-4-6-9-15)22(26)24-18(12-13-30-3)23(27)28-2/h4-11,18H,12-13H2,1-3H3,(H,24,26)/t18-/m0/s1
• InChIKey: FWCYJKJWDHWXGS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164281831
• PubChem CID: 71691927

CALCULATED PROPERTIES

• Acid pKa: 13.532424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2813218
• LogD (pH = 7.4): 3.2813218
• Log P: 3.281322
• Molar Refractivity: 117.7397 cm^3
• Polarizability: 44.82588 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds