(2R)-2-(N-phenylbenzenesulfonamido)propanoic acid

• ChemBase ID: 15899
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: [C@@H](N(c1ccccc1)S(=O)(=O)c1ccccc1)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@H](N(S(=O)(=O)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C15H15NO4S/c1-12(15(17)18)16(13-8-4-2-5-9-13)21(19,20)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18)/t12-/m1/s1
• InChIKey: ICJJOYMQPVKAGW-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(N-phenylbenzenesulfonamido)propanoic acid
• IUPAC Traditional name: (2R)-2-(N-phenylbenzenesulfonamido)propanoic acid
• Synonyms: N-Phenyl-N-(phenylsulfonyl)alanine

Database IDs

• MDL Number: MFCD06801197
• PubChem SID: 160979206
• PubChem CID: 26188710

CALCULATED PROPERTIES

• Acid pKa: 3.2374961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48933792
• LogD (pH = 7.4): -0.7072738
• Log P: 2.7313347
• Molar Refractivity: 78.3654 cm^3
• Polarizability: 31.24395 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false