N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 217971
• Molecular Formular: C22H29NO5S
• Molecular Mass: 419.53436
• Monoisotopic Mass: 419.17664403
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CO
• InChI: InChI=1S/C22H29NO5S/c1-14(2)13-27-17-5-6-18-15(3)19(22(26)28-20(18)11-17)7-8-21(25)23-16(12-24)9-10-29-4/h5-6,11,16,24H,1,7-10,12-13H2,2-4H3,(H,23,25)/t16-/m0/s1
• InChIKey: ZDXQETZCQOYJPZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273881
• PubChem CID: 16407958

CALCULATED PROPERTIES

• Acid pKa: 14.782566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6587737
• LogD (pH = 7.4): 2.6587749
• Log P: 2.6587749
• Molar Refractivity: 115.4817 cm^3
• Polarizability: 44.96838 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds