3-[(4-sulfamoylphenyl)amino]propanoic acid

• ChemBase ID: 267574
• Molecular Formular: C9H12N2O4S
• Molecular Mass: 244.26758
• Monoisotopic Mass: 244.05177787
• SMILES: S(=O)(=O)(c1ccc(NCCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C9H12N2O4S/c10-16(14,15)8-3-1-7(2-4-8)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)(H2,10,14,15)
• InChIKey: NNMWCMOPHLELLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-sulfamoylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-sulfamoylphenyl)amino]propanoic acid
• Synonyms: 3-[(4-sulfamoylphenyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00159140
• PubChem SID: 164323484
• PubChem CID: 603779

CALCULATED PROPERTIES

• Acid pKa: 2.496455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3038855
• LogD (pH = 7.4): -3.6300337
• Log P: -0.807023
• Molar Refractivity: 59.1937 cm^3
• Polarizability: 22.89873 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.16

Product Information

• Purity: 95%