2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid

• ChemBase ID: 216746
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(C(=O)O)CC)C)c(co3)C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H21NO6/c1-5-13(19(23)24)21-15(22)7-12-11(4)17-14(27-20(12)25)6-9(2)16-10(3)8-26-18(16)17/h6,8,13H,5,7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: PWYUJWJDHJNQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)butanoic acid
• IUPAC Traditional name: 2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)butanoic acid

Database IDs

• PubChem SID: 164272656
• PubChem CID: 16406962

CALCULATED PROPERTIES

• Acid pKa: 4.0426555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3060261
• LogD (pH = 7.4): -0.35949367
• Log P: 2.7746012
• Molar Refractivity: 97.199 cm^3
• Polarizability: 38.24297 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