2-methanesulfonamido-4-methylpentanoic acid

• ChemBase ID: 243492
• Molecular Formular: C7H15NO4S
• Molecular Mass: 209.2633
• Monoisotopic Mass: 209.07217897
• SMILES: S(=O)(=O)(NC(C(=O)O)CC(C)C)C
• Canonical SMILES: CC(CC(C(=O)O)NS(=O)(=O)C)C
• InChI: InChI=1S/C7H15NO4S/c1-5(2)4-6(7(9)10)8-13(3,11)12/h5-6,8H,4H2,1-3H3,(H,9,10)
• InChIKey: VEVSBWQOQMQCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-4-methylpentanoic acid
• IUPAC Traditional name: 2-methanesulfonamido-4-methylpentanoic acid
• Synonyms: 4-methyl-2-[(methylsulfonyl)amino]pentanoic acid

Database IDs

• MDL Number: MFCD06369236
• PubChem SID: 164299402
• PubChem CID: 4961715

CALCULATED PROPERTIES

• Acid pKa: 3.5573044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.947216
• LogD (pH = 7.4): -3.3677084
• Log P: -0.0107157435
• Molar Refractivity: 47.2157 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

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%