(2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid

• ChemBase ID: 216248
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)N[C@H](C(=O)O)C
• InChI: InChI=1S/C24H21NO6/c1-12-9-18-21(22-20(12)17(11-30-22)15-7-5-4-6-8-15)13(2)16(24(29)31-18)10-19(26)25-14(3)23(27)28/h4-9,11,14H,10H2,1-3H3,(H,25,26)(H,27,28)/t14-/m0/s1
• InChIKey: JEATWHXZNQZZJP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164272158
• PubChem CID: 8015951

CALCULATED PROPERTIES

• Acid pKa: 3.964137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.84194
• LogD (pH = 7.4): 0.20660555
• Log P: 3.3858829
• Molar Refractivity: 112.77 cm^3
• Polarizability: 45.554996 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