(2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 202503
• Molecular Formular: C23H33N3O7S
• Molecular Mass: 495.58902
• Monoisotopic Mass: 495.20392141
• SMILES: S(=O)(=O)(N[C@H](C(=O)N1CCC(C(=O)N2[C@H](C(=O)O)CC(C2)O)CC1)C(C)C)c1ccc(cc1)C
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H33N3O7S/c1-14(2)20(24-34(32,33)18-6-4-15(3)5-7-18)22(29)25-10-8-16(9-11-25)21(28)26-13-17(27)12-19(26)23(30)31/h4-7,14,16-17,19-20,24,27H,8-13H2,1-3H3,(H,30,31)/t17?,19-,20-/m0/s1
• InChIKey: NWSXUDXRYFZJEP-MFUMQWNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-4-hydroxy-1-{1-[(2S)-3-methyl-2-(4-methylbenzenesulfonamido)butanoyl]piperidine-4-carbonyl}pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164258413
• PubChem CID: 16400194

CALCULATED PROPERTIES

• Acid pKa: 3.643101
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.3012168
• LogD (pH = 7.4): -2.775354
• Log P: 0.55258596
• Molar Refractivity: 124.0298 cm^3
• Polarizability: 49.063778 Å^3
• Polar Surface Area: 144.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds