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

• ChemBase ID: 205095
• Molecular Formular: C28H20FNO6
• Molecular Mass: 485.4599032
• Monoisotopic Mass: 485.12746559
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C28H20FNO6/c1-15-19-11-21-22(16-7-9-18(29)10-8-16)14-35-23(21)13-24(19)36-28(34)20(15)12-25(31)30-26(27(32)33)17-5-3-2-4-6-17/h2-11,13-14,26H,12H2,1H3,(H,30,31)(H,32,33)/t26-/m0/s1
• InChIKey: NCWFQQVPYDRYAY-SANMLTNESA-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}-2-phenylacetic acid
• IUPAC Traditional name: (S)-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164261005
• PubChem CID: 1771896

CALCULATED PROPERTIES

• Acid pKa: 3.366759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2635021
• LogD (pH = 7.4): 0.9717458
• Log P: 4.382828
• Molar Refractivity: 127.8092 cm^3
• Polarizability: 51.1902 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds