2-(N-phenylmethanesulfonamido)propanoic acid

• ChemBase ID: 311739
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(N(C(C(=O)O)C)c1ccccc1)C
• Canonical SMILES: OC(=O)C(N(S(=O)(=O)C)c1ccccc1)C
• InChI: InChI=1S/C10H13NO4S/c1-8(10(12)13)11(16(2,14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)
• InChIKey: RIWCJTAAIOCFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-phenylmethanesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(N-phenylmethanesulfonamido)propanoic acid
• Synonyms: N-(methylsulfonyl)-N-phenylalanine

Database IDs

• MDL Number: MFCD03142117

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4470394
• LogD (pH = 7.4): -2.7797058
• Log P: 0.6168086
• Molar Refractivity: 58.2164 cm^3
• Polarizability: 23.586084 Å^3
• Polar Surface Area: 74.68 Å^2