(2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 280442
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(N1[C@H](C(=O)O)C[C@H](C1)O)c1c(c(cc(c1C)C)C)C
• Canonical SMILES: O[C@@H]1C[C@H](N(C1)S(=O)(=O)c1c(C)c(C)cc(c1C)C)C(=O)O
• InChI: InChI=1S/C15H21NO5S/c1-8-5-9(2)11(4)14(10(8)3)22(20,21)16-7-12(17)6-13(16)15(18)19/h5,12-13,17H,6-7H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: WZTVCDXECCEDTN-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-hydroxy-1-(2,3,5,6-tetramethylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-hydroxy-1-[(2,3,5,6-tetramethylphenyl)sulfonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09863524
• PubChem SID: 180665973
• PubChem CID: 6363597

CALCULATED PROPERTIES

• Acid pKa: 3.4671156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0050877742
• LogD (pH = 7.4): -1.3565943
• Log P: 2.0283537
• Molar Refractivity: 82.8629 cm^3
• Polarizability: 32.3604 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%