3-[(2-acetamidoethyl)sulfamoyl]propanoic acid

• ChemBase ID: 263117
• Molecular Formular: C7H14N2O5S
• Molecular Mass: 238.26146
• Monoisotopic Mass: 238.06234256
• SMILES: S(=O)(=O)(NCCNC(=O)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)NCCNC(=O)C
• InChI: InChI=1S/C7H14N2O5S/c1-6(10)8-3-4-9-15(13,14)5-2-7(11)12/h9H,2-5H2,1H3,(H,8,10)(H,11,12)
• InChIKey: MVFCIVRTXUZUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetamidoethyl)sulfamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2-acetamidoethyl)sulfamoyl]propanoic acid
• Synonyms: 3-[(2-acetamidoethyl)sulfamoyl]propanoic acid

Database IDs

• MDL Number: MFCD12136229
• PubChem SID: 164319027
• PubChem CID: 43552803

CALCULATED PROPERTIES

• Acid pKa: 3.5918758
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.325732
• LogD (pH = 7.4): -5.768588
• Log P: -2.4225254
• Molar Refractivity: 51.265 cm^3
• Polarizability: 20.928793 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.245

Product Information

• Purity: 95%