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

• ChemBase ID: 220112
• Molecular Formular: C19H25NO6S
• Molecular Mass: 395.4699
• Monoisotopic Mass: 395.14025853
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)CO
• InChI: InChI=1S/C19H25NO6S/c1-11-13-5-6-15(24-2)18(25-3)17(13)26-19(23)14(11)9-16(22)20-12(10-21)7-8-27-4/h5-6,12,21H,7-10H2,1-4H3,(H,20,22)/t12-/m0/s1
• InChIKey: VFYFKWGRMKMLHB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276022
• PubChem CID: 17571962

CALCULATED PROPERTIES

• Acid pKa: 14.430501
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0819238
• LogD (pH = 7.4): 1.0819238
• Log P: 1.081924
• Molar Refractivity: 103.8992 cm^3
• Polarizability: 40.408512 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds