dipotassium (2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}magnesio)oxy]-4-oxobutanoic acid bis((2S)-2-amino-3-carboxypropanoate)

• ChemBase ID: 152405
• Molecular Formular: C16H24K2MgN4O16
• Molecular Mass: 630.88056
• Monoisotopic Mass: 630.03118577
• SMILES: C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)[O-])N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O[Mg]OC(=O)C[C@@H](C(=O)O)N.[K+].[K+]
• Canonical SMILES: O=C(C[C@@H](C(=O)O)N)O[Mg]OC(=O)C[C@@H](C(=O)O)N.OC(=O)C[C@@H](C(=O)[O-])N.OC(=O)C[C@@H](C(=O)[O-])N.[K+].[K+]
• InChI: InChI=1S/4C4H7NO4.2K.Mg/c4*5-2(4(8)9)1-3(6)7;;;/h4*2H,1,5H2,(H,6,7)(H,8,9);;;/q;;;;2*+1;+2/p-4/t4*2-;;;/m0000.../s1
• InChIKey: LVBRFZFUCKKGDJ-HJWRJIQTSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium (2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}magnesio)oxy]-4-oxobutanoic acid bis((2S)-2-amino-3-carboxypropanoate)
• IUPAC Traditional name: dipotassium (2S)-2-amino-4-[({[(3S)-3-amino-3-carboxypropanoyl]oxy}magnesio)oxy]-4-oxobutanoic acid bis((+)-aspartate)
• Synonyms: Potassium magnesium L-aspartate; L-Aspartic acid potassium Magnesium salt; L-天冬氨酸钾镁; L-天冬氨酸 钾镁盐

Database IDs

• CAS Number: 67528-13-6
• MDL Number: MFCD00148874
• PubChem SID: 162246550; 24847099
• PubChem CID: 71311552

CALCULATED PROPERTIES

• Acid pKa: 0.8587172
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -8.53459
• LogD (pH = 7.4): -8.578844
• Log P: -8.534255
• Molar Refractivity: 51.2102 cm^3
• Polarizability: 23.640715 Å^3
• Polar Surface Area: 179.24 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder
• Optical Rotation: [α]20/D +20±1°, c = 2% in 6 M HCl

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (calc. based on dry substance, NT)
• Impurities: ~50% magnesium salt (KT); ~50% potassium salt (AAS)
• Loss on Drying: ~5% loss on drying, 110 °C
• Linear Formula: [HOOCCH(NH2)CH2COO]4K2Mg

DETAILS

Sigma Aldrich - 11250

Packaging
100 g in poly bottle