2-methanesulfonamido-3-methylbutanoic acid

• ChemBase ID: 260407
• Molecular Formular: C6H13NO4S
• Molecular Mass: 195.23672
• Monoisotopic Mass: 195.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)C)C
• Canonical SMILES: CC(C(C(=O)O)NS(=O)(=O)C)C
• InChI: InChI=1S/C6H13NO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7H,1-3H3,(H,8,9)
• InChIKey: AKFZJYZYVABSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-3-methylbutanoic acid
• IUPAC Traditional name: 2-methanesulfonamido-3-methylbutanoic acid
• Synonyms: 2-methanesulfonamido-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD06434618
• PubChem SID: 164316317
• PubChem CID: 13443845

CALCULATED PROPERTIES

• Acid pKa: 3.4336114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4327118
• LogD (pH = 7.4): -3.7711494
• Log P: -0.3773307
• Molar Refractivity: 42.5377 cm^3
• Polarizability: 17.77554 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%