2-methanesulfonamido-3,3-dimethylbutanoic acid

• ChemBase ID: 240888
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)C(C)(C)C)C
• Canonical SMILES: OC(=O)C(C(C)(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C7H15NO4S/c1-7(2,3)5(6(9)10)8-13(4,11)12/h5,8H,1-4H3,(H,9,10)
• InChIKey: FDBMNHWDNXNFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 2-methanesulfonamido-3,3-dimethylbutanoic acid
• Synonyms: 2-methanesulfonamido-3,3-dimethylbutanoic acid

Database IDs

• MDL Number: MFCD12176591
• PubChem SID: 164296798
• PubChem CID: 43468070

CALCULATED PROPERTIES

• Acid pKa: 3.5499098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9429407
• LogD (pH = 7.4): -3.3584256
• Log P: 6.701717E-4
• Molar Refractivity: 46.9358 cm^3
• Polarizability: 19.589157 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%