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

• ChemBase ID: 217712
• Molecular Formular: C21H25NO5S
• Molecular Mass: 403.4919
• Monoisotopic Mass: 403.14534391
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CO
• InChI: InChI=1S/C21H25NO5S/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(25)27-19)8-20(24)22-14(10-23)5-6-28-4/h7,9,14,23H,5-6,8,10H2,1-4H3,(H,22,24)/t14-/m0/s1
• InChIKey: UMAWURNQQVTHHJ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273622
• PubChem CID: 16407709

CALCULATED PROPERTIES

• Acid pKa: 14.48867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2693725
• LogD (pH = 7.4): 2.2693725
• Log P: 2.2693725
• Molar Refractivity: 110.0048 cm^3
• Polarizability: 43.224136 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds