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

• ChemBase ID: 204227
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCC(=O)O
• InChI: InChI=1S/C21H23NO6/c1-11-12-7-14-15(21(2,3)4)10-27-16(14)9-17(12)28-20(26)13(11)8-18(23)22-6-5-19(24)25/h7,9-10H,5-6,8H2,1-4H3,(H,22,23)(H,24,25)
• InChIKey: FTJWYLUOJYQSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260137
• PubChem CID: 1768172

CALCULATED PROPERTIES

• Acid pKa: 3.7126088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6519142
• LogD (pH = 7.4): -0.86180943
• Log P: 2.4385407
• Molar Refractivity: 101.464 cm^3
• Polarizability: 40.15033 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