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1009595-18-9,MFCD18089851
Catalog No.:AA00038I
1009595-18-9 | N-(2,3,5,6-Tetramethylphenylsulfonyl)-l-valine monohydrate
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Technical Information
Catalog Number:
AA00038I
Chemical Name:
N-(2,3,5,6-Tetramethylphenylsulfonyl)-l-valine monohydrate
CAS Number:
1009595-18-9
Molecular Formula:
C15H23NO4S
Molecular Weight:
313.4124
MDL Number:
MFCD18089851
IUPAC Name:
3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
InChI:
InChI=1S/C15H23NO4S/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6/h7-8,13,16H,1-6H3,(H,17,18)
InChI Key:
FSSJWNVCOOWYHL-UHFFFAOYSA-N
SMILES:
CC([[email protected]@H](C(=O)O)NS(=O)(=O)c1c(C)c(C)cc(c1C)C)C
Properties
Computed Properties
 
Complexity:
455  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.135g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
313.412g/mol
Monoisotopic Mass:
313.135g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  

Synonyms
 
1009595-18-9 
3-METHYL-2-(2,3,5,6-TETRAMETHYLBENZENESULFONAMIDO)BUTANOIC ACID 
HMS2683N16 
3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic Acid 
AKOS000813735 
AKOS017263982 
MCULE-2949915354 
SMR000368719 
EN300-10974 
Z45637414 
F1755-0101 
CID3495343 
3-methyl-2-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}butanoic acid 
((2,3,5,6-tetramethylphenyl)sulfonyl)valine 
AC1MRMRC 
MFCD18089851 
AC1Q1O7M 
MLS001002199 
CHEMBL1426906 
CTK6A3803 
Literature

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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