(2S)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase ID: 204720
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)N[C@H](C(=O)O)C
• InChI: InChI=1S/C25H23NO6/c1-12-17-10-19-21(16-8-6-5-7-9-16)15(4)31-23(19)13(2)22(17)32-25(30)18(12)11-20(27)26-14(3)24(28)29/h5-10,14H,11H2,1-4H3,(H,26,27)(H,28,29)/t14-/m0/s1
• InChIKey: PDMWXGZKQWFWQV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

Database IDs

• PubChem SID: 164260630
• PubChem CID: 6851254

CALCULATED PROPERTIES

• Acid pKa: 3.3405776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4411615
• LogD (pH = 7.4): 0.16825888
• Log P: 3.585444
• Molar Refractivity: 117.9197 cm^3
• Polarizability: 47.31618 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