2-amino-N-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase ID: 132163
• Molecular Formular: C5H12N2O2S
• Molecular Mass: 164.22598
• Monoisotopic Mass: 164.06194863
• SMILES: CSCCC(C(=O)NO)N
• Canonical SMILES: CSCCC(C(=O)NO)N
• InChI: InChI=1S/C5H12N2O2S/c1-10-3-2-4(6)5(8)7-9/h4,9H,2-3,6H2,1H3,(H,7,8)
• InChIKey: HUPYBBFSQOFVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-amino-N-hydroxy-4-(methylsulfanyl)butanamide
• Synonyms: DL-Methionine hydroxamate

Database IDs

• CAS Number: 36207-43-9
• MDL Number: MFCD00057711
• PubChem SID: 24896914; 162226440
• PubChem CID: 352864

CALCULATED PROPERTIES

• Acid pKa: 8.897954
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1510296
• LogD (pH = 7.4): -1.4935645
• Log P: -1.1619825
• Molar Refractivity: 41.1728 cm^3
• Polarizability: 16.399628 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C