3-(N-benzylmethanesulfonamido)propanoic acid

• ChemBase ID: 14037
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: N(Cc1ccccc1)(CCC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C11H15NO4S/c1-17(15,16)12(8-7-11(13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
• InChIKey: OQWXCICKZFCDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzylmethanesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-benzylmethanesulfonamido)propanoic acid
• Synonyms: 3-(Benzyl-methanesulfonyl-amino)-propionic acid

Database IDs

• MDL Number: MFCD01359497
• PubChem SID: 160977344
• PubChem CID: 646687

CALCULATED PROPERTIES

• Acid pKa: 4.038858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1206405
• LogD (pH = 7.4): -2.7847877
• Log P: 0.35157177
• Molar Refractivity: 63.2569 cm^3
• Polarizability: 25.417479 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false