(2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 216164
• Molecular Formular: C26H25NO6S
• Molecular Mass: 479.5448
• Monoisotopic Mass: 479.14025853
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)CCSC)C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C26H25NO6S/c1-14-11-20-23(24-22(14)18(13-32-24)16-7-5-4-6-8-16)15(2)17(26(31)33-20)12-21(28)27-19(25(29)30)9-10-34-3/h4-8,11,13,19H,9-10,12H2,1-3H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: PZNDXQZWWQJJOK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164272074
• PubChem CID: 16406607

CALCULATED PROPERTIES

• Acid pKa: 4.102733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.626176
• LogD (pH = 7.4): 0.9400923
• Log P: 4.037311
• Molar Refractivity: 129.8587 cm^3
• Polarizability: 52.29912 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds