3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

• ChemBase ID: 218406
• Molecular Formular: C27H29NO5S
• Molecular Mass: 479.58786
• Monoisotopic Mass: 479.17664403
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)N[C@@H](CCSC)CO)C)c2)C)c1ccccc1
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)CO
• InChI: InChI=1S/C27H29NO5S/c1-16-20(9-10-25(30)28-19(15-29)11-12-34-3)27(31)33-23-14-24-22(13-21(16)23)26(17(2)32-24)18-7-5-4-6-8-18/h4-8,13-14,19,29H,9-12,15H2,1-3H3,(H,28,30)/t19-/m0/s1
• InChIKey: NSZWTDKMDIONFT-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

Database IDs

• PubChem SID: 164274316
• PubChem CID: 16408374

CALCULATED PROPERTIES

• Acid pKa: 14.850214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.847744
• LogD (pH = 7.4): 3.8477452
• Log P: 3.8477452
• Molar Refractivity: 134.7008 cm^3
• Polarizability: 54.260395 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds