2-acetamido-4-(methylsulfanyl)butanoic acid magnesium dihydride

• ChemBase ID: 131084
• Molecular Formular: C7H13MgNO3S
• Molecular Mass: 215.55302
• Monoisotopic Mass: 215.04665598
• SMILES: CC(=O)NC(CCSC)C(=O)O.[Mg]
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C.[Mg]
• InChI: InChI=1S/C7H13NO3S.Mg/c1-5(9)8-6(7(10)11)3-4-12-2;/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)
• InChIKey: YOXAGQDQZZZWBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(methylsulfanyl)butanoic acid magnesium dihydride
• IUPAC Traditional name: N-acetyl-DL-methionine magnesium dihydride
• Synonyms: N-Acetyl-DL-methionine magnesium salt

Database IDs

• CAS Number: 71463-44-0
• EC Number: 275-482-0
• MDL Number: MFCD00068367
• PubChem SID: 162225362
• PubChem CID: 71308386

CALCULATED PROPERTIES

• Acid pKa: 4.0236344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5952438
• LogD (pH = 7.4): -3.2537951
• Log P: -0.10843633
• Molar Refractivity: 47.0298 cm^3
• Polarizability: 18.485888 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3