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121809-80-1 | Propanoic acid, 2-[4-[[[(3,5-dichlorophenyl)amino]carbonyl]amino]phenoxy]-2-methyl-
CAS No: 121809-80-1 Catalog No: AG00162H MDL No:
Product Description
Catalog Number:
AG00162H
Chemical Name:
Propanoic acid, 2-[4-[[[(3,5-dichlorophenyl)amino]carbonyl]amino]phenoxy]-2-methyl-
CAS Number:
121809-80-1
Molecular Formula:
C17H16Cl2N2O4
Molecular Weight:
383.2259
IUPAC Name:
2-[4-[(3,5-dichlorophenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
InChI:
InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
InChI Key:
OYJPTSMWFKGZJM-UHFFFAOYSA-N
SMILES:
O=C(Nc1cc(Cl)cc(c1)Cl)Nc1ccc(cc1)OC(C(=O)O)(C)C
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.049g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
383.225g/mol
Monoisotopic Mass:
382.049g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
Literature
| Title | Journal |
|---|---|
| T-quaternary structure of oxy human adult hemoglobin in the presence of two allosteric effectors, L35 and IHP. | Biochimica et biophysica acta 20111001 |
| Binding modes of L35 to alpha- and beta-semihemoglobins: structural insights into the inequivalence of alpha- and beta-subunits of hemoglobin. | Biochemical and biophysical research communications 20070316 |
| R-state haemoglobin with low oxygen affinity: crystal structures of deoxy human and carbonmonoxy horse haemoglobin bound to the effector molecule L35. | Journal of molecular biology 20060224 |
| Liganded hemoglobin structural perturbations by the allosteric effector L35. | Biophysical journal 20050301 |
| Domain-specific effector interactions within the central cavity of human adult hemoglobin in solution and in porous sol-gel matrices: evidence for long-range communication pathways. | Biochemistry 20040427 |
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