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

• ChemBase ID: 207940
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)C)c2)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H25NO6/c1-13(2)24(25(29)30)27-23(28)10-18-15(4)17-9-19-20(16-7-5-14(3)6-8-16)12-32-21(19)11-22(17)33-26(18)31/h5-9,11-13,24H,10H2,1-4H3,(H,27,28)(H,29,30)/t24-/m0/s1
• InChIKey: FQXANBXAVSUPGI-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263850
• PubChem CID: 1781908

CALCULATED PROPERTIES

• Acid pKa: 3.4755511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.258207
• LogD (pH = 7.4): 0.890833
• Log P: 4.273378
• Molar Refractivity: 121.7656 cm^3
• Polarizability: 49.236362 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