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101585-37-9,MFCD00553041
Catalog No.:AA0004U6
101585-37-9 | β-Alanine, N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]-
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Technical Information
Catalog Number:
AA0004U6
Chemical Name:
β-Alanine, N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]-
CAS Number:
101585-37-9
Molecular Formula:
C17H19NO4S
Molecular Weight:
333.4021
MDL Number:
MFCD00553041
IUPAC Name:
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid
InChI:
InChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)18(12-11-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChI Key:
CTLWAQRJLXJDLC-UHFFFAOYSA-N
SMILES:
OC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
Properties
Computed Properties
 
Complexity:
483  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.103g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
333.402g/mol
Monoisotopic Mass:
333.103g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

Synonyms
 
101585-37-9 
3-[(Toluene-4-sulfonyl)-p-tolyl-amino]-propionic acid 
DTXSID80364278 
HMS2572O05 
ZINC1509954 
AKOS001072795 
MCULE-3737348990 
NE11582 
AJ-26465 
SMR000243758 
RT-008926 
ST24041490 
3-(4-Methyl-N-(p-tolyl)phenylsulfonamido)propanoic acid 
EN300-04538 
J-510734 
Z56886474 
3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoic acid 
3-[(TOLUENE-4-SULFONYL)-P-TOLYL-AMINO]-PROPIONICACID 
3-[N-(4-methylphenyl)(4-methylbenzene)sulfonamido]propanoic acid 
beta-Alanine, N-(4-methylphenyl)-N-[(4-methylphenyl)sulfonyl]- 
N-(4-Methylbenzene-1-sulfonyl)-N-(4-methylphenyl)-beta-alanine 
2-Iodopyridine 
CTLWAQRJLXJDLC-UHFFFAOYSA-N 
3-[N-(4-methylphenyl)4-methylbenzenesulfonamido]propanoic acid 
CID1548134 
3-[(4-methylphenyl)-(4-methylphenyl)sulfonyl-amino]propanoic Acid 
AC1LU6BS 
AC1Q2KIZ 
Oprea1_478454 
MLS000393289 
CHEMBL1312978 
CTK8E4332 
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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