CAS 4816-80-2

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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

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 Formula	C₁₂H₁₅NO₆S
Molecular Weight	301.32 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	129
Heavy Atom Count	20
Formal Charge	0
Complexity	447
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1