magnesium(2+) ion bis(4-amino-4-carboxybutanoate)

• ChemBase ID: 128174
• Molecular Formular: C10H16MgN2O8
• Molecular Mass: 316.54764
• Monoisotopic Mass: 316.07570718
• SMILES: [Mg+2].O=C([O-])CCC(N)C(=O)O.[O-]C(=O)CCC(N)C(=O)O
• Canonical SMILES: [O-]C(=O)CCC(C(=O)O)N.[O-]C(=O)CCC(C(=O)O)N.[Mg+2]
• InChI: InChI=1S/2C5H9NO4.Mg/c2*6-3(5(9)10)1-2-4(7)8;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);/q;;+2/p-2
• InChIKey: MYUGVHJLXONYNC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(4-amino-4-carboxybutanoate)
• IUPAC Traditional name: magnesium(2+) ion bis(4-amino-4-carboxybutanoate)
• Synonyms: Magnesium glutamate; E625; Glutamic acid hemimagnesium salt; Magnesium diglutamate

Database IDs

• CAS Number: 18543-68-5
• PubChem SID: 162222488
• PubChem CID: 4092622; 50911969
• Chemspider ID: 3306947
• Wikipedia Title: Magnesium_diglutamate

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 42.1248 cm^3
• Polarizability: 12.57248 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Tetrahydrate: 130-135 °C (dec.)