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

• ChemBase ID: 200558
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C21H23NO6/c1-5-16(20(24)25)22-17(23)7-6-13-11(3)15-8-14-10(2)9-27-18(14)12(4)19(15)28-21(13)26/h8-9,16H,5-7H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: RMNXDEAKRQVRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256468
• PubChem CID: 3812418

CALCULATED PROPERTIES

• Acid pKa: 3.4583776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1874766
• LogD (pH = 7.4): -0.16824514
• Log P: 3.2191699
• Molar Refractivity: 101.8 cm^3
• Polarizability: 40.077957 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