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

• ChemBase ID: 216186
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H25NO6/c1-13-10-20-23(24-22(13)14(2)16(4)32-24)15(3)18(26(31)33-20)12-21(28)27-19(25(29)30)11-17-8-6-5-7-9-17/h5-10,19H,11-12H2,1-4H3,(H,27,28)(H,29,30)/t19-/m0/s1
• InChIKey: MZPCEUUKQJAFTG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272096
• PubChem CID: 16406623

CALCULATED PROPERTIES

• Acid pKa: 4.1624193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7536514
• LogD (pH = 7.4): 1.0492951
• Log P: 4.1079664
• Molar Refractivity: 122.4437 cm^3
• Polarizability: 47.73204 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