3-(2-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 205787
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCC(=O)O)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C22H25NO6/c1-11-13-8-15-16(22(3,4)5)10-28-19(15)12(2)20(13)29-21(27)14(11)9-17(24)23-7-6-18(25)26/h8,10H,6-7,9H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: VYDUQBLHJADZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261697
• PubChem CID: 1774896

CALCULATED PROPERTIES

• Acid pKa: 3.7322261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1842896
• LogD (pH = 7.4): -0.34024
• Log P: 2.9519622
• Molar Refractivity: 106.5052 cm^3
• Polarizability: 41.912804 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