4-{methyl[(methylcarbamoyl)methyl]sulfamoyl}butanoic acid

• ChemBase ID: 263095
• Molecular Formular: C8H16N2O5S
• Molecular Mass: 252.28804
• Monoisotopic Mass: 252.07799262
• SMILES: S(=O)(=O)(N(CC(=O)NC)C)CCCC(=O)O
• Canonical SMILES: CNC(=O)CN(S(=O)(=O)CCCC(=O)O)C
• InChI: InChI=1S/C8H16N2O5S/c1-9-7(11)6-10(2)16(14,15)5-3-4-8(12)13/h3-6H2,1-2H3,(H,9,11)(H,12,13)
• InChIKey: KKQBVQCZKQBNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{methyl[(methylcarbamoyl)methyl]sulfamoyl}butanoic acid
• IUPAC Traditional name: 4-[methyl(methylcarbamoyl)methylsulfamoyl]butanoic acid
• Synonyms: 4-{methyl[(methylcarbamoyl)methyl]sulfamoyl}butanoic acid

Database IDs

• MDL Number: MFCD12167798
• PubChem SID: 164319005
• PubChem CID: 43375024

CALCULATED PROPERTIES

• Acid pKa: 3.725158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8118346
• LogD (pH = 7.4): -5.332496
• Log P: -2.0373342
• Molar Refractivity: 56.3266 cm^3
• Polarizability: 22.73581 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.631

Product Information

• Purity: 95%