(2S)-2-(4-methylbenzenesulfonamido)propanoic acid

• ChemBase ID: 178757
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: [C@H](NS(=O)(=O)c1ccc(cc1)C)(C)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)/t8-/m0/s1
• InChIKey: LQXKHFZRJYXXFA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-methylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-methylbenzenesulfonamido)propanoic acid
• Synonyms: N-[(4-Methylphenyl)sulfonyl]-L-alanine; (2S)-2-[[(4-Methylphenyl)sulfonyl]amino]propanoic Acid; N-(Toluene-4-sulfonyl)-L-alanine; N-Tosyl-L-alanine; (S)-2-(4-Methylphenylsulfonamido)propanoic acid

Database IDs

• CAS Number: 21957-58-4
• MDL Number: MFCD02259513
• PubChem SID: 164234667
• PubChem CID: 737622

CALCULATED PROPERTIES

• Acid pKa: 3.132513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9773053
• LogD (pH = 7.4): -2.0938432
• Log P: 1.3631216
• Molar Refractivity: 58.7323 cm^3
• Polarizability: 23.483969 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%