(2S)-2-benzenesulfonamido-3-phenylpropanoic acid

• ChemBase ID: 122409
• Molecular Formular: C15H15NO4S
• Molecular Mass: 305.3489
• Monoisotopic Mass: 305.07217897
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H15NO4S/c17-15(18)14(11-12-7-3-1-4-8-12)16-21(19,20)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,17,18)/t14-/m0/s1
• InChIKey: PICQEJDBZKDWOD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzenesulfonamido-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-benzenesulfonamido-3-phenylpropanoic acid
• Synonyms: (S)-3-phenyl-2-(phenylsulfonamido)propanoic acid

Database IDs

• PubChem SID: 162216762
• PubChem CID: 744894

CALCULATED PROPERTIES

• Acid pKa: 3.2995238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32271177
• LogD (pH = 7.4): -0.9208158
• Log P: 2.5060265
• Molar Refractivity: 78.3101 cm^3
• Polarizability: 31.251152 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true