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

• ChemBase ID: 216349
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H23NO6/c1-13-9-19-22(23-21(13)14(2)12-31-23)15(3)17(25(30)32-19)11-20(27)26-18(24(28)29)10-16-7-5-4-6-8-16/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)(H,28,29)/t18-/m0/s1
• InChIKey: XLFLTDWBFDKUBR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272259
• PubChem CID: 16406725

CALCULATED PROPERTIES

• Acid pKa: 4.1599355
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.551731
• LogD (pH = 7.4): 0.8480927
• Log P: 3.908405
• Molar Refractivity: 117.294 cm^3
• Polarizability: 45.970337 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