3-{[2-(4-methanesulfonylphenyl)-2-oxoethyl]carbamoyl}propanoic acid

• ChemBase ID: 269257
• Molecular Formular: C13H15NO6S
• Molecular Mass: 313.3263
• Monoisotopic Mass: 313.06200821
• SMILES: S(=O)(=O)(c1ccc(C(=O)CNC(=O)CCC(=O)O)cc1)C
• Canonical SMILES: O=C(CCC(=O)O)NCC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H15NO6S/c1-21(19,20)10-4-2-9(3-5-10)11(15)8-14-12(16)6-7-13(17)18/h2-5H,6-8H2,1H3,(H,14,16)(H,17,18)
• InChIKey: CRHUQDJXIUENJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methanesulfonylphenyl)-2-oxoethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(4-methanesulfonylphenyl)-2-oxoethyl]carbamoyl}propanoic acid
• Synonyms: 3-{[2-(4-methanesulfonylphenyl)-2-oxoethyl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD16817534
• PubChem SID: 164325167
• PubChem CID: 50989320

CALCULATED PROPERTIES

• Acid pKa: 3.552319
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8505428
• LogD (pH = 7.4): -4.268314
• Log P: -0.9092186
• Molar Refractivity: 74.1612 cm^3
• Polarizability: 29.289988 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%