(2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

• ChemBase ID: 204855
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H27NO6/c1-15-17-11-19-20(27(2,3)4)14-33-22(19)13-23(17)34-26(32)18(15)12-24(29)28-21(25(30)31)10-16-8-6-5-7-9-16/h5-9,11,13-14,21H,10,12H2,1-4H3,(H,28,29)(H,30,31)/t21-/m0/s1
• InChIKey: WZDIRGMBZALEDQ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164260765
• PubChem CID: 1770603

CALCULATED PROPERTIES

• Acid pKa: 3.526051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.460002
• LogD (pH = 7.4): 1.0591778
• Log P: 4.4266186
• Molar Refractivity: 125.8775 cm^3
• Polarizability: 49.722755 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds