(2R)-1-[2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 185926
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: S(=O)(=O)(NC(C(=O)N1[C@@H](C(=O)O)CCC1)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18?,19-/m1/s1
• InChIKey: HTLRYYNFDBTEER-MUMRKEEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-[2-(4-methylbenzenesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164241836
• PubChem CID: 6575458

CALCULATED PROPERTIES

• Acid pKa: 3.3261933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5976197
• LogD (pH = 7.4): -0.6652431
• Log P: 2.7555945
• Molar Refractivity: 108.3378 cm^3
• Polarizability: 42.721622 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds