N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 219540
• Molecular Formular: C22H23NO6S
• Molecular Mass: 429.48612
• Monoisotopic Mass: 429.12460846
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)N[C@@H](CCSC)CO)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CO
• InChI: InChI=1S/C22H23NO6S/c1-30-8-7-15(12-24)23-21(27)13-28-16-9-17(25)22-18(26)11-19(29-20(22)10-16)14-5-3-2-4-6-14/h2-6,9-11,15,24-25H,7-8,12-13H2,1H3,(H,23,27)/t15-/m0/s1
• InChIKey: IXTZGBVDNFJDBE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164275450
• PubChem CID: 16409441

CALCULATED PROPERTIES

• Acid pKa: 8.548704
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.4283817
• LogD (pH = 7.4): 2.3992236
• Log P: 2.4287667
• Molar Refractivity: 116.0186 cm^3
• Polarizability: 44.35683 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds