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

• ChemBase ID: 201133
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C22H25NO6/c1-6-17(21(25)26)23-18(24)8-7-14-11(3)16-9-15-10(2)13(5)28-19(15)12(4)20(16)29-22(14)27/h9,17H,6-8H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: IAIBVCIXXTYFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257043
• PubChem CID: 3247647

CALCULATED PROPERTIES

• Acid pKa: 3.458739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3873839
• LogD (pH = 7.4): 0.031416778
• Log P: 3.4187312
• Molar Refractivity: 106.9497 cm^3
• Polarizability: 41.837593 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