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

• ChemBase ID: 200663
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-13-16(4)32-23-15(3)24-19(11-18(13)23)14(2)20(26(31)33-24)12-22(28)27-21(25(29)30)10-17-8-6-5-7-9-17/h5-9,11,21H,10,12H2,1-4H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SLTGGNHYDOPPIP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256573
• PubChem CID: 1758534

CALCULATED PROPERTIES

• Acid pKa: 3.54172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.156433
• LogD (pH = 7.4): 0.7454645
• Log P: 4.1079664
• Molar Refractivity: 122.4437 cm^3
• Polarizability: 47.731487 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