(2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid

• ChemBase ID: 180755
• Molecular Formular: C22H21Cl2NO6
• Molecular Mass: 466.31124
• Monoisotopic Mass: 465.07459276
• SMILES: c12c(c(=O)c(co2)Oc2c(cc(cc2)Cl)Cl)ccc(c1CN[C@@H](C(=O)O)C(CC)C)O
• Canonical SMILES: CCC([C@H](C(=O)O)NCc1c(O)ccc2c1occ(c2=O)Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C22H21Cl2NO6/c1-3-11(2)19(22(28)29)25-9-14-16(26)6-5-13-20(27)18(10-30-21(13)14)31-17-7-4-12(23)8-15(17)24/h4-8,10-11,19,25-26H,3,9H2,1-2H3,(H,28,29)/t11?,19-/m1/s1
• InChIKey: BUOQBVVJGXVRDI-IMFVZPHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxo-4H-chromen-8-yl]methyl}amino)-3-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-({[3-(2,4-dichlorophenoxy)-7-hydroxy-4-oxochromen-8-yl]methyl}amino)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164236665
• PubChem CID: 16395042

CALCULATED PROPERTIES

• Acid pKa: 1.1144738
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.1095693
• LogD (pH = 7.4): 0.7200301
• Log P: 2.5901794
• Molar Refractivity: 116.529 cm^3
• Polarizability: 45.266075 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds