Citrulline Malate

Synopsis, Chemistry

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Also known as: L-citrulline dl-malate (1:1), 54940-97-5, 70796-17-7, L-citrulline dl-malate, Stimol, L-citrulline malate

Molecular Formula

C₁₀H₁₉N₃O₈

Molecular Weight

309.27 g/mol

InChI Key

DROVUXYZTXCEBX-WCCKRBBISA-N

FDA UNII

PAB4036KHO

1 2D Structure

Citrulline Malate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-5-(carbamoylamino)pentanoic acid;2-hydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C6H13N3O3.C4H6O5/c7-4(5(10)11)2-1-3-9-6(8)12;5-2(4(8)9)1-3(6)7/h4H,1-3,7H2,(H,10,11)(H3,8,9,12);2,5H,1H2,(H,6,7)(H,8,9)/t4-;/m0./s1

2.1.3 InChI Key

DROVUXYZTXCEBX-WCCKRBBISA-N

2.1.4 Canonical SMILES

C(CC(C(=O)O)N)CNC(=O)N.C(C(C(=O)O)O)C(=O)O

2.1.5 Isomeric SMILES

C(C[C@@H](C(=O)O)N)CNC(=O)N.C(C(C(=O)O)O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

PAB4036KHO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L-citrulline Dl-malate (1:1)

2. 54940-97-5

3. 70796-17-7

4. L-citrulline Dl-malate

5. Stimol

6. L-citrulline Malate

7. Citrulline Malate [who-dd]

8. L-citrulline,dl-malate

9. Pab4036kho

10. L-citrulline Dl-malate(1:1)

11. L-ornithine, N5-(aminocarbonyl)-, 2-hydroxybutanedioate (1:1)

12. L-ornithine, N5-(aminocarbonyl)-, Hydroxybutanedioate (1:1)

13. (2s)-2-amino-5-(carbamoylamino)pentanoic Acid;2-hydroxybutanedioic Acid

14. (s)-2-amino-5-ureidopentanoic Acid Compound With 2-hydroxysuccinic Acid (1:1)

15. L-citrulline-dl-malate

16. Unii-pab4036kho

17. (s)-2-amino-5-ureidopentanoic Acid 2-hydroxysuccinic Acid Salt

18. Stimol (tn)

19. Citrulline Malate (salt)

20. (2s)-2-amino-5-(carbamoylamino)pentanoic Acid; 2-hydroxybutanedioic Acid

21. Schembl319676

22. L-citrulline Dl-malate 2:1

23. Chembl4297667

24. Dtxsid60970275

25. Bcp11994

26. Mfcd09839004

27. Akos015919504

28. Citrulline Malate (salt) [mi]

29. Gs-3899

30. Cs-0083737

31. D07707

32. A830416

33. A914153

34. Q27286437

35. (2s)-2-amino-5-ureido-pentanoic Acid; 2-hydroxybutanedioic Acid

36. Di-tert-butyl1-(tert-butylthio)-1,2-hydrazinedicarboxylate

37. 2-hydroxybutanedioic Acid--n~5~-[hydroxy(imino)methyl]ornithine (1/1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₉N₃O₈
Molecular Weight	309.27 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	8
Exact Mass	309.11721457 g/mol
Monoisotopic Mass	309.11721457 g/mol
Topological Polar Surface Area	213 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	300
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2