3-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)propanoic acid

• ChemBase ID: 279160
• Molecular Formular: C8H16N2O5S
• Molecular Mass: 252.28804
• Monoisotopic Mass: 252.07799262
• SMILES: S(=O)(=O)(NCC(=O)NC(C)C)CCC(=O)O
• Canonical SMILES: CC(NC(=O)CNS(=O)(=O)CCC(=O)O)C
• InChI: InChI=1S/C8H16N2O5S/c1-6(2)10-7(11)5-9-16(14,15)4-3-8(12)13/h6,9H,3-5H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: RYMWIZMSOQQWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)propanoic acid
• IUPAC Traditional name: 3-[(isopropylcarbamoyl)methylsulfamoyl]propanoic acid
• Synonyms: 3-({[(propan-2-yl)carbamoyl]methyl}sulfamoyl)propanoic acid

Database IDs

• MDL Number: MFCD12140234
• PubChem SID: 164335070
• PubChem CID: 43567908

CALCULATED PROPERTIES

• Acid pKa: 3.5017786
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.7662842
• LogD (pH = 7.4): -5.1537724
• Log P: -1.7762884
• Molar Refractivity: 55.8423 cm^3
• Polarizability: 22.73581 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.624

Product Information

• Purity: 95%