(2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}magnesio)oxy]-5-oxopentanoic acid tetrahydrate

• ChemBase ID: 152509
• Molecular Formular: C10H24MgN2O12
• Molecular Mass: 388.60876
• Monoisotopic Mass: 388.11796592
• SMILES: C(CC(=O)O[Mg]OC(=O)CC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N.O.O.O.O
• Canonical SMILES: N[C@H](C(=O)O)CCC(=O)O[Mg]OC(=O)CC[C@@H](C(=O)O)N.O.O.O.O
• InChI: InChI=1S/2C5H9NO4.Mg.4H2O/c2*6-3(5(9)10)1-2-4(7)8;;;;;/h2*3H,1-2,6H2,(H,7,8)(H,9,10);;4*1H2/q;;+2;;;;/p-2/t2*3-;;;;;/m00...../s1
• InChIKey: ZWCGDRSVJYJGFY-GYDBBPQESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}magnesio)oxy]-5-oxopentanoic acid tetrahydrate
• IUPAC Traditional name: (2S)-2-amino-5-[({[(4S)-4-amino-4-carboxybutanoyl]oxy}magnesio)oxy]-5-oxopentanoic acid tetrahydrate
• Synonyms: Magnesium L-glutamate; L-Glutamic acid hemimagnesium salt tetrahydrate; L-谷氨酸镁; L-谷氨酸 半镁盐 四水合物

Database IDs

• CAS Number: 18543-68-5
• EC Number: 242-905-5
• MDL Number: MFCD00150929
• PubChem SID: 162246654; 24873014
• PubChem CID: 71311557

CALCULATED PROPERTIES

• Acid pKa: 0.8684645
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.032406
• LogD (pH = 7.4): -8.038064
• Log P: -8.032422
• Molar Refractivity: 60.7202 cm^3
• Polarizability: 27.233982 Å^3
• Polar Surface Area: 179.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C (dec.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: ≥98.0% (NT)
• Empirical Formula (Hill Notation): C10H16MgN2O8 · 4H2O

DETAILS

Sigma Aldrich - 49605

Packaging
250 g in poly bottle