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

• ChemBase ID: 12540
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: NC(=O)CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1ccc(cc1)C)CC(=O)N
• InChI: InChI=1S/C11H14N2O5S/c1-7-2-4-8(5-3-7)19(17,18)13-9(11(15)16)6-10(12)14/h2-5,9,13H,6H2,1H3,(H2,12,14)(H,15,16)
• InChIKey: VZCCSZRICJFBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-carbamoyl-2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: 2-(Toluene-4-sulfonylamino)-succinamic acid

Database IDs

• MDL Number: MFCD00425358
• PubChem SID: 160975847
• PubChem CID: 319319

CALCULATED PROPERTIES

• Acid pKa: 3.0998483
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4564111
• LogD (pH = 7.4): -3.5474892
• Log P: -0.085632935
• Molar Refractivity: 66.5899 cm^3
• Polarizability: 26.61354 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false