(2R)-2-phenyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid

• ChemBase ID: 216690
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@@H](C(=O)O)c1ccccc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C24H21NO6/c1-12-9-17-20(22-19(12)13(2)11-30-22)14(3)16(24(29)31-17)10-18(26)25-21(23(27)28)15-7-5-4-6-8-15/h4-9,11,21H,10H2,1-3H3,(H,25,26)(H,27,28)/t21-/m1/s1
• InChIKey: JAUZDJXGSGVATA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-phenyl-2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetic acid
• IUPAC Traditional name: (R)-phenyl(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetic acid

Database IDs

• PubChem SID: 164272600
• PubChem CID: 8016273

CALCULATED PROPERTIES

• Acid pKa: 4.0069613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1169443
• LogD (pH = 7.4): 0.46467918
• Log P: 3.619744
• Molar Refractivity: 112.539 cm^3
• Polarizability: 44.127735 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds