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

• ChemBase ID: 219829
• Molecular Formular: C22H23NO5S
• Molecular Mass: 413.48672
• Monoisotopic Mass: 413.12969384
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=O)N[C@@H](CCSC)CO)cc2)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO5S/c1-29-10-9-17(13-24)23-21(25)14-27-18-8-7-16-11-19(15-5-3-2-4-6-15)22(26)28-20(16)12-18/h2-8,11-12,17,24H,9-10,13-14H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: SDMJBHRFQZHVJE-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275739
• PubChem CID: 17571714

CALCULATED PROPERTIES

• Acid pKa: 13.177536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5663943
• LogD (pH = 7.4): 2.5663936
• Log P: 2.5663943
• Molar Refractivity: 113.0672 cm^3
• Polarizability: 43.818077 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