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

• ChemBase ID: 218350
• Molecular Formular: C19H25NO5S
• Molecular Mass: 379.4705
• Monoisotopic Mass: 379.14534391
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)CO
• InChI: InChI=1S/C19H25NO5S/c1-12-15-5-4-14(24-2)10-17(15)25-19(23)16(12)6-7-18(22)20-13(11-21)8-9-26-3/h4-5,10,13,21H,6-9,11H2,1-3H3,(H,20,22)/t13-/m0/s1
• InChIKey: FNFXSRCJNLHHOL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274260
• PubChem CID: 16408320

CALCULATED PROPERTIES

• Acid pKa: 14.783966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6841626
• LogD (pH = 7.4): 1.6841638
• Log P: 1.6841638
• Molar Refractivity: 102.037 cm^3
• Polarizability: 39.7011 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