4-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid

• ChemBase ID: 200684
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCCCC(=O)O
• InChI: InChI=1S/C22H25NO6/c1-11-14(4)28-20-13(3)21-17(10-16(11)20)12(2)15(22(27)29-21)7-8-18(24)23-9-5-6-19(25)26/h10H,5-9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: TYNFGTITQMIRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
• IUPAC Traditional name: 4-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)butanoic acid

Database IDs

• PubChem SID: 164256594
• PubChem CID: 1758604

CALCULATED PROPERTIES

• Acid pKa: 4.3813076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7042515
• LogD (pH = 7.4): -0.04923135
• Log P: 2.8531184
• Molar Refractivity: 107.3862 cm^3
• Polarizability: 41.837593 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