3-(N-methylmethanesulfonamido)propanoic acid

• ChemBase ID: 57566
• Molecular Formular: C5H11NO4S
• Molecular Mass: 181.21014
• Monoisotopic Mass: 181.04087884
• SMILES: CN(CCC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C5H11NO4S/c1-6(11(2,9)10)4-3-5(7)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: VEJPQJKBENJNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-methylmethanesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-methylmethanesulfonamido)propanoic acid
• Synonyms: N-Methyl-N-(methylsulfonyl)-beta-alanine

Database IDs

• CAS Number: 1158736-03-8
• MDL Number: MFCD11934935
• PubChem SID: 162062329
• PubChem CID: 39237378

CALCULATED PROPERTIES

• Acid pKa: 3.7655523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1083734
• LogD (pH = 7.4): -4.6507654
• Log P: -1.3729013
• Molar Refractivity: 38.6443 cm^3
• Polarizability: 15.96749 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false