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

• ChemBase ID: 199017
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CCC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H27NO6/c1-6-7-18(22(26)27)24-19(25)9-8-15-12(3)17-10-16-11(2)14(5)29-20(16)13(4)21(17)30-23(15)28/h10,18H,6-9H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: NSJSHMCKWGYJML-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)pentanoic acid
• IUPAC Traditional name: 2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164254927
• PubChem CID: 3722881

CALCULATED PROPERTIES

• Acid pKa: 3.5364537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9066623
• LogD (pH = 7.4): 0.49911353
• Log P: 3.8632998
• Molar Refractivity: 111.5507 cm^3
• Polarizability: 43.674496 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