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

• ChemBase ID: 199316
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CCC(=O)NCCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C21H23NO6/c1-10-13(4)27-19-12(3)20-16(9-15(10)19)11(2)14(21(26)28-20)5-6-17(23)22-8-7-18(24)25/h9H,5-8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: SREGGAPPVDOSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255226
• PubChem CID: 1754969

CALCULATED PROPERTIES

• Acid pKa: 3.8002965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86252695
• LogD (pH = 7.4): -0.69779897
• Log P: 2.5644572
• Molar Refractivity: 102.6312 cm^3
• Polarizability: 40.00148 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