(2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoic acid; trifluoroacetic acid

• ChemBase ID: 181430
• Molecular Formular: C27H21F4NO8
• Molecular Mass: 563.4511528
• Monoisotopic Mass: 563.12032952
• SMILES: c12c(c(c(cc2O)O)CN[C@@H](C(=O)O)Cc2ccccc2)occ(c1=O)c1ccc(cc1)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)[C@@H](Cc1ccccc1)NCc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C25H20FNO6.C2HF3O2/c26-16-8-6-15(7-9-16)18-13-33-24-17(20(28)11-21(29)22(24)23(18)30)12-27-19(25(31)32)10-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9,11,13,19,27-29H,10,12H2,(H,31,32);(H,6,7)/t19-;/m1./s1
• InChIKey: GIDSSJXKCFZDTJ-FSRHSHDFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-phenylpropanoic acid; trifluoroacetic acid
• IUPAC Traditional name: (2R)-2-({[3-(4-fluorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]methyl}amino)-3-phenylpropanoic acid; trifluoroacetic acid

Database IDs

• PubChem SID: 164237340
• PubChem CID: 52993181

CALCULATED PROPERTIES

• Acid pKa: 1.0393893
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.99666
• LogD (pH = 7.4): 0.58066356
• Log P: 2.3081853
• Molar Refractivity: 118.3639 cm^3
• Polarizability: 45.17314 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COOH
• Classification: Rare Derivatives of Natural Compounds