1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(2S)-2-aminobutanedioate;hydron;dihydrate

2.1.2 InChI

InChI=1S/2C4H7NO4.Mg.2H2O/c2*5-2(4(8)9)1-3(6)7;;;/h2*2H,1,5H2,(H,6,7)(H,8,9);;2*1H2/q;;+2;;/p-2/t2*2-;;;/m00.../s1

2.1.3 InChI Key

WLAXHZXYTCHQPJ-PXYKVGKMSA-L

2.1.4 Canonical SMILES

[H+].[H+].C(C(C(=O)[O-])N)C(=O)[O-].C(C(C(=O)[O-])N)C(=O)[O-].O.O.[Mg+2]

2.1.5 Isomeric SMILES

[H+].[H+].C([C@@H](C(=O)[O-])N)C(=O)[O-].C([C@@H](C(=O)[O-])N)C(=O)[O-].O.O.[Mg+2]

2.2 Other Identifiers

2.2.1 UNII

Y4F5ODM66L

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Y4f5odm66l

2. Magnesium Aspartate Dihydrate, (+)-

3. Magnesium Aspartate Dihydrate [who-dd]

4. L-aspartic Acid, Magnesium Salt (2:1), Dihydrate

5. L-aspartic Acid, Magnesium Salt, Hydrate (2:1:2)

6. Magnesium L-aspartate Dihydrate

7. 215533-00-9

8. Unii-y4f5odm66l

9. Magnesium Aspartate Dihydrate [ep Monograph]

2.4 Create Date

2014-08-25

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₆MgN₂O₁₀
Molecular Weight	324.53 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	2
Exact Mass	324.0655364 g/mol
Monoisotopic Mass	324.0655364 g/mol
Topological Polar Surface Area	215 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	122
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	7

Magnesium Aspartate Dihydrate