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

• ChemBase ID: 201416
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCC(=O)O
• InChI: InChI=1S/C20H21NO6/c1-10-9-26-18-12(3)19-15(8-14(10)18)11(2)13(20(25)27-19)4-5-16(22)21-7-6-17(23)24/h8-9H,4-7H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: JAQGBORMWNSUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257326
• PubChem CID: 1759852

CALCULATED PROPERTIES

• Acid pKa: 3.800328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6629965
• LogD (pH = 7.4): -0.89734566
• Log P: 2.364896
• Molar Refractivity: 97.4815 cm^3
• Polarizability: 38.242477 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