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

• ChemBase ID: 204269
• Molecular Formular: C30H24FNO6S
• Molecular Mass: 545.5780632
• Monoisotopic Mass: 545.13083671
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C30H24FNO6S/c1-17-21-11-23-24(19-7-9-20(31)10-8-19)14-37-26(23)13-27(21)38-30(36)22(17)12-28(33)32-25(29(34)35)16-39-15-18-5-3-2-4-6-18/h2-11,13-14,25H,12,15-16H2,1H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: KXNGENNAHPKZOM-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260179
• PubChem CID: 1768289

CALCULATED PROPERTIES

• Acid pKa: 3.541765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.119931
• LogD (pH = 7.4): 1.7089323
• Log P: 5.0714197
• Molar Refractivity: 144.9843 cm^3
• Polarizability: 57.938644 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds