3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

• ChemBase ID: 217570
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O)CO
• InChI: InChI=1S/C19H25NO5S/c1-11-14-4-6-16(22)12(2)18(14)25-19(24)15(11)5-7-17(23)20-13(10-21)8-9-26-3/h4,6,13,21-22H,5,7-10H2,1-3H3,(H,20,23)/t13-/m0/s1
• InChIKey: JYPODABMIAXLHD-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

Database IDs

• PubChem SID: 164273480
• PubChem CID: 8016837

CALCULATED PROPERTIES

• Acid pKa: 8.221923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0508716
• LogD (pH = 7.4): 1.9911181
• Log P: 2.0516913
• Molar Refractivity: 102.5959 cm^3
• Polarizability: 39.557854 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds