(2R,3S)-2-benzenesulfonamido-3-hydroxy-3-phenylpropanoic acid

• ChemBase ID: 203394
• Molecular Formular: C15H15NO5S
• Molecular Mass: 321.3483
• Monoisotopic Mass: 321.06709359
• SMILES: S(=O)(=O)(N[C@@H](C(=O)O)[C@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]([C@H](c1ccccc1)O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H15NO5S/c17-14(11-7-3-1-4-8-11)13(15(18)19)16-22(20,21)12-9-5-2-6-10-12/h1-10,13-14,16-17H,(H,18,19)/t13-,14+/m1/s1
• InChIKey: RIQLMDXNQFFCCH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-benzenesulfonamido-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-2-benzenesulfonamido-3-hydroxy-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164259304
• PubChem CID: 759492

CALCULATED PROPERTIES

• Acid pKa: 3.156091
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7314065
• LogD (pH = 7.4): -1.8664747
• Log P: 1.5870304
• Molar Refractivity: 79.5176 cm^3
• Polarizability: 31.900503 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds