2-amino-4-methanesulfonylbutanamide hydrobromide

• ChemBase ID: 257916
• Molecular Formular: C5H13BrN2O3S
• Molecular Mass: 261.13732
• Monoisotopic Mass: 259.98302529
• SMILES: S(=O)(=O)(CCC(C(=O)N)N)C.Br
• Canonical SMILES: NC(=O)C(CCS(=O)(=O)C)N.Br
• InChI: InChI=1S/C5H12N2O3S.BrH/c1-11(9,10)3-2-4(6)5(7)8;/h4H,2-3,6H2,1H3,(H2,7,8);1H
• InChIKey: RHGBRSPOBBLIJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methanesulfonylbutanamide hydrobromide
• IUPAC Traditional name: 2-amino-4-methanesulfonylbutanamide hydrobromide
• Synonyms: 2-amino-4-(methylsulfonyl)butanamide hydrobromide

Database IDs

• MDL Number: MFCD11505566
• PubChem SID: 164313826
• PubChem CID: 42948599

CALCULATED PROPERTIES

• Acid pKa: 15.4112625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0671234
• LogD (pH = 7.4): -3.4207084
• Log P: -3.0028095
• Molar Refractivity: 40.9173 cm^3
• Polarizability: 16.95961 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.754

Product Information

• Purity: 95%