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

• ChemBase ID: 216353
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C20H21NO6/c1-9-7-14-18(19-17(9)10(2)12(4)26-19)11(3)13(20(25)27-14)8-15(22)21-6-5-16(23)24/h7H,5-6,8H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: PHSPWMUCCFDUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272263
• PubChem CID: 8016038

CALCULATED PROPERTIES

• Acid pKa: 3.8572016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47291556
• LogD (pH = 7.4): -1.1152886
• Log P: 2.1198885
• Molar Refractivity: 98.0302 cm^3
• Polarizability: 38.16674 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