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Also known as: 4816-80-2, (s)-2-(4-methylphenylsulfonamido)pentanedioic acid, N-tosyl-l-glutamic acid, N-(p-tolylsulphonyl)-l-glutamic acid, (+)-n-tosyl-l-glutamic acid, (2s)-2-(4-methylbenzenesulfonamido)pentanedioic acid
Molecular Formula
C12H15NO6S
Molecular Weight
301.32  g/mol
InChI Key
KKOZKXBAPIYWAT-JTQLQIEISA-N
FDA UNII
2HXU3N9FF3

CAS 4816-80-2
1 2D Structure

CAS 4816-80-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acid
2.1.2 InChI
InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
2.1.3 InChI Key
KKOZKXBAPIYWAT-JTQLQIEISA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(CCC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
2HXU3N9FF3
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4816-80-2

2. (s)-2-(4-methylphenylsulfonamido)pentanedioic Acid

3. N-tosyl-l-glutamic Acid

4. N-(p-tolylsulphonyl)-l-glutamic Acid

5. (+)-n-tosyl-l-glutamic Acid

6. (2s)-2-(4-methylbenzenesulfonamido)pentanedioic Acid

7. C12h15no6s

8. L-glutamic Acid, N-[(4-methylphenyl)sulfonyl]-

9. N-p-tolylsulfonyl-l-glutamic Acid

10. Tosylglutamic Acid

11. N-[(4-methylphenyl)sulfonyl]-l-glutamic Acid

12. 2hxu3n9ff3

13. Tos-glu-oh

14. N-((4-methylphenyl)sulfonyl)-l-glutamic Acid

15. N-(p-toluenesulfonyl)-l-glutamic Acid

16. N-p-tosyl-l-glutamic Acid

17. Einecs 225-390-1

18. Nsc-109186

19. 2-(4-methylphenylsulfonamido)pentanedioic Acid

20. Schembl255603

21. Kkozkxbapiywat-jtqlqieisa-n

22. Dtxsid301256419

23. (+)-p-toluenesulfonylglutamic Acid

24. Mfcd00020545

25. (+)-toluene-p-sulphonylglutamic Acid

26. Akos010386362

27. Am81727

28. Fd21349

29. As-68614

30. Cs-0310565

31. Nalpha-(4-methylbenzenesulfonyl)-l-glutamic Acid

32. (s)-2-(4-methylphenylsulfonamido)pentanedioicacid

33. A871943

34. J-500061

35. Levomethadone Hydrochloride Impurity F [ep Impurity]

36. 2-(4-methylphenylsulfonamido)pentanedioic Acid (tos-l-glu-oh)

37. (2s)-2-(((4-methylphenyl)sulfonyl)amino)pentanedioic Acid

2.3.2 Other Synonyms

1. 4816-80-2

2. Tosylglutamic Acid

3. N-(p-tolylsulphonyl)-l-glutamic Acid

4. N-(p-toluenesulfonyl)-l-glutamic Acid

5. N-tosyl-l-glutamic Acid

2.4 Create Date
2005-07-14
3 Chemical and Physical Properties
Molecular Weight 301.32 g/mol
Molecular Formula C12H15NO6S
XLogP30.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area129
Heavy Atom Count20
Formal Charge0
Complexity447
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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