3-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 198460
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C20H21NO6/c1-9-12(4)26-18-11(3)19-14(7-13(9)18)10(2)15(20(25)27-19)8-16(22)21-6-5-17(23)24/h7H,5-6,8H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: BQFGRZXOYSPLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164254370
• PubChem CID: 1802430

CALCULATED PROPERTIES

• Acid pKa: 3.733634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35357583
• LogD (pH = 7.4): -1.1717207
• Log P: 2.1198885
• Molar Refractivity: 98.0302 cm^3
• Polarizability: 38.166195 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds