N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219230
• Molecular Formular: C22H23NO5S
• Molecular Mass: 413.48672
• Monoisotopic Mass: 413.12969384
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)N[C@@H](CCSC)CO)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO5S/c1-29-10-9-16(12-24)23-21(25)14-27-17-7-8-18-20(11-17)28-13-19(22(18)26)15-5-3-2-4-6-15/h2-8,11,13,16,24H,9-10,12,14H2,1H3,(H,23,25)/t16-/m0/s1
• InChIKey: XVDAUKODARXXQS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275140
• PubChem CID: 16409144

CALCULATED PROPERTIES

• Acid pKa: 13.08973
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4525151
• LogD (pH = 7.4): 2.4525144
• Log P: 2.4525151
• Molar Refractivity: 112.8067 cm^3
• Polarizability: 43.730843 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds