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85828-79-1 | 4-[[4-[[(4,6-DIMETHYL-PYRIMIDIN-2-YL)AMINO]SULFONYL]PHENYL]AMINO]-4-OXOBUTYRIC ACID
CAS No: 85828-79-1 Catalog No: AG004RBH MDL No:MFCD00205704
Product Description
Catalog Number:
AG004RBH
Chemical Name:
4-[[4-[[(4,6-DIMETHYL-PYRIMIDIN-2-YL)AMINO]SULFONYL]PHENYL]AMINO]-4-OXOBUTYRIC ACID
CAS Number:
85828-79-1
Molecular Formula:
C16H18N4O5S
Molecular Weight:
378.4029
MDL Number:
MFCD00205704
IUPAC Name:
4-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-4-oxobutanoic acid
InChI:
InChI=1S/C16H18N4O5S/c1-10-9-11(2)18-16(17-10)20-26(24,25)13-5-3-12(4-6-13)19-14(21)7-8-15(22)23/h3-6,9H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)
InChI Key:
IBPVENLZDNUDHD-UHFFFAOYSA-N
SMILES:
OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
EC Number:
288-606-3
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.1g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
378.403g/mol
Monoisotopic Mass:
378.1g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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