2-methanesulfonamido-3-methylpentanoic acid

• ChemBase ID: 274404
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)C(CC)C)C
• Canonical SMILES: CCC(C(C(=O)O)NS(=O)(=O)C)C
• InChI: InChI=1S/C7H15NO4S/c1-4-5(2)6(7(9)10)8-13(3,11)12/h5-6,8H,4H2,1-3H3,(H,9,10)
• InChIKey: FNLMSGPIOWVDEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044184
• PubChem SID: 164330314
• PubChem CID: 16771875

CALCULATED PROPERTIES

• Acid pKa: 3.553615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.87281
• LogD (pH = 7.4): -3.2908063
• Log P: 0.06723799
• Molar Refractivity: 47.1387 cm^3
• Polarizability: 19.589157 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%