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

• ChemBase ID: 206803
• Molecular Formular: C31H27NO6
• Molecular Mass: 509.54918
• Monoisotopic Mass: 509.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C31H27NO6/c1-17-22-15-24-27(21-12-8-5-9-13-21)19(3)37-29(24)18(2)28(22)38-31(36)23(17)16-26(33)32-25(30(34)35)14-20-10-6-4-7-11-20/h4-13,15,25H,14,16H2,1-3H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: LCRONCKJOZIOGH-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262713
• PubChem CID: 1777245

CALCULATED PROPERTIES

• Acid pKa: 3.537694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2863615
• LogD (pH = 7.4): 1.8779881
• Log P: 5.2417703
• Molar Refractivity: 142.5387 cm^3
• Polarizability: 56.920948 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds