(2S)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 206385
• Molecular Formular: C25H22FNO6S
• Molecular Mass: 483.5086832
• Monoisotopic Mass: 483.11518665
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C25H22FNO6S/c1-13-16-9-18-19(14-3-5-15(26)6-4-14)12-32-21(18)11-22(16)33-25(31)17(13)10-23(28)27-20(24(29)30)7-8-34-2/h3-6,9,11-12,20H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: OBOHALCJGFOOMS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164262295
• PubChem CID: 1807595

CALCULATED PROPERTIES

• Acid pKa: 3.4658341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6420934
• LogD (pH = 7.4): 0.28128085
• Log P: 3.6665916
• Molar Refractivity: 125.0339 cm^3
• Polarizability: 50.19863 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