2-[methyl(sulfamoyl)amino]acetic acid

• ChemBase ID: 257562
• Molecular Formular: C3H8N2O4S
• Molecular Mass: 168.17162
• Monoisotopic Mass: 168.02047775
• SMILES: S(=O)(=O)(N(CC(=O)O)C)N
• Canonical SMILES: OC(=O)CN(S(=O)(=O)N)C
• InChI: InChI=1S/C3H8N2O4S/c1-5(2-3(6)7)10(4,8)9/h2H2,1H3,(H,6,7)(H2,4,8,9)
• InChIKey: VIEQDXXIWIODFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(sulfamoyl)amino]acetic acid
• IUPAC Traditional name: [methyl(sulfamoyl)amino]acetic acid
• Synonyms: [(aminosulfonyl)(methyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09935151
• PubChem SID: 164313472
• PubChem CID: 24696487

CALCULATED PROPERTIES

• Acid pKa: 3.0883727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4473686
• LogD (pH = 7.4): -5.529112
• Log P: -2.0659685
• Molar Refractivity: 32.7196 cm^3
• Polarizability: 13.890244 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): -0.75

Product Information

• Purity: 95%