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

• ChemBase ID: 199361
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C22H25NO6/c1-5-6-17(21(25)26)23-18(24)8-7-14-12(3)16-9-15-11(2)10-28-19(15)13(4)20(16)29-22(14)27/h9-10,17H,5-8H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: DXDVPNKCUWICPB-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)pentanoic acid
• IUPAC Traditional name: 2-(3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164255271
• PubChem CID: 3652101

CALCULATED PROPERTIES

• Acid pKa: 3.536108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.706769
• LogD (pH = 7.4): 0.29944307
• Log P: 3.6637385
• Molar Refractivity: 106.401 cm^3
• Polarizability: 41.91431 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds