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

• ChemBase ID: 199921
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H23NO6/c1-5-16(20(24)25)22-19(23)7-6-13-11(3)15-8-14-10(2)12(4)27-17(14)9-18(15)28-21(13)26/h8-9,16H,5-7H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: DLHJQOOONKHWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255831
• PubChem CID: 3744594

CALCULATED PROPERTIES

• Acid pKa: 3.4408839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85683674
• LogD (pH = 7.4): -0.48691526
• Log P: 2.9053097
• Molar Refractivity: 101.9085 cm^3
• Polarizability: 40.075367 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