3-amino-2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 120341
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: S(=O)(=O)(NC(C(=O)O)CN)c1ccc(cc1)C
• Canonical SMILES: NCC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H14N2O4S/c1-7-2-4-8(5-3-7)17(15,16)12-9(6-11)10(13)14/h2-5,9,12H,6,11H2,1H3,(H,13,14)
• InChIKey: NOFBBVASBDIESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-amino-2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 3-amino-2-(4-methylphenylsulfonamido)propanoic acid

Database IDs

• PubChem SID: 162214694
• PubChem CID: 319322

CALCULATED PROPERTIES

• Acid pKa: 2.5445294
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0536993
• LogD (pH = 7.4): -2.0593796
• Log P: -2.0535948
• Molar Refractivity: 61.9335 cm^3
• Polarizability: 25.012861 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true