2-methanesulfonamido-3-phenylpropanoic acid

• ChemBase ID: 51262
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C10H13NO4S/c1-16(14,15)11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
• InChIKey: FSCKXSDDVQQISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-3-phenylpropanoic acid
• IUPAC Traditional name: 2-methanesulfonamido-3-phenylpropanoic acid
• Synonyms: N-(Methylsulfonyl)-DL-phenylalanine

Database IDs

• CAS Number: 29268-15-3
• MDL Number: MFCD06434623
• PubChem SID: 162056025
• PubChem CID: 13443846

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.984423
• Log P: 0.39150047
• Molar Refractivity: 58.1611 cm^3
• Polarizability: 23.592136 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4960585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6039339

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%