MolPort-001-766-703

Synopsis, Chemistry

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Also known as: Dl-asparagine hydrate, 3130-87-8, 69833-18-7, 2,4-diamino-4-oxobutanoic acid hydrate, 2,4-diamino-4-oxobutanoic acid;hydrate, D-asparaginemonohydrate

Molecular Formula

C₄H₁₀N₂O₄

Molecular Weight

150.13 g/mol

InChI Key

RBMGJIZCEWRQES-UHFFFAOYSA-N

1 2D Structure

MolPort-001-766-703

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-diamino-4-oxobutanoic acid;hydrate

2.1.2 InChI

InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2

2.1.3 InChI Key

RBMGJIZCEWRQES-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(C(=O)O)N)C(=O)N.O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dl-asparagine Hydrate

2. 3130-87-8

3. 69833-18-7

4. 2,4-diamino-4-oxobutanoic Acid Hydrate

5. 2,4-diamino-4-oxobutanoic Acid;hydrate

6. D-asparaginemonohydrate

7. H-dl-asn-oh

8. Dl-aspartic Acid 4-amide

9. Mfcd00151039

10. Dl-asparagine, Monohydrate

11. Asparagine, Monohydrate(9ci)

12. L-asparagine-[amide-15n] Monohydrate

13. 204451-47-8

14. D,l-asn.h2o

15. Schembl50254

16. Asparagine, D-l-, Monohydrate

17. L-asparagine-4-13c Monohydrate

18. Bcp26438

19. 2,4-diamino-4-oxobutanoicacidhydrate

20. Akos016001349

21. (+/-)-2-aminosuccinic Acid 4-amide

22. Ac-24125

23. As-12270

24. Db-015365

25. Db-048007

26. Am20090442

27. Cs-0188414

28. Dl-asparagine Monohydrate, >=99.0% (nt)

29. Ft-0609962

30. Ft-0624454

31. Ft-0625440

32. Ft-0627707

33. En300-71864

34. A-9020

35. L-asparagine Hydrate Pound>>l(+)-asparagine Monohydrate

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₁₀N₂O₄
Molecular Weight	150.13 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	150.06405680 g/mol
Monoisotopic Mass	150.06405680 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	134
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2