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

• ChemBase ID: 207398
• Molecular Formular: C27H25FN2O7
• Molecular Mass: 508.4950032
• Monoisotopic Mass: 508.16457937
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H25FN2O7/c1-13(2)25(26(33)34)30-24(32)11-29-23(31)9-18-14(3)17-8-19-20(15-4-6-16(28)7-5-15)12-36-21(19)10-22(17)37-27(18)35/h4-8,10,12-13,25H,9,11H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t25-/m0/s1
• InChIKey: WCIQUBREBWRSHK-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263308
• PubChem CID: 1779657

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0999987
• LogD (pH = 7.4): -0.46271136
• Log P: 2.7973752
• Molar Refractivity: 129.7443 cm^3
• Polarizability: 52.052982 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds