(2R,3S,5R)-1-[(benzyloxy)carbonyl]-5-[(tert-butoxy)carbonyl]-5-(1H-pyrazol-1-ylmethyl)-2-(1,3-thiazol-5-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 280869
• Molecular Formular: C25H28N4O6S
• Molecular Mass: 512.57802
• Monoisotopic Mass: 512.17295564
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)O)c1scnc1)C(=O)OCc1ccccc1)(C(=O)OC(C)(C)C)Cn1nccc1
• Canonical SMILES: OC(=O)[C@H]1C[C@@](N([C@H]1c1cncs1)C(=O)OCc1ccccc1)(Cn1cccn1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28N4O6S/c1-24(2,3)35-22(32)25(15-28-11-7-10-27-28)12-18(21(30)31)20(19-13-26-16-36-19)29(25)23(33)34-14-17-8-5-4-6-9-17/h4-11,13,16,18,20H,12,14-15H2,1-3H3,(H,30,31)/t18-,20+,25+/m0/s1
• InChIKey: ZQKYAXPZIZMLGM-DMJCMNNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-1-[(benzyloxy)carbonyl]-5-[(tert-butoxy)carbonyl]-5-(1H-pyrazol-1-ylmethyl)-2-(1,3-thiazol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3S,5R)-1-[(benzyloxy)carbonyl]-5-(tert-butoxycarbonyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-5-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 1,2,4-pyrrolidinetricarboxylic acid, 2-(1H-pyrazol-1-ylmethyl)-5-(5-thiazolyl)-, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2R,4S,5R)-

Database IDs

• MDL Number: MFCD09971724
• PubChem SID: 180666400
• PubChem CID: 25324666

CALCULATED PROPERTIES

• Acid pKa: 4.247233
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0308828
• LogD (pH = 7.4): 0.3072567
• Log P: 3.2351108
• Molar Refractivity: 140.7594 cm^3
• Polarizability: 50.607655 Å^3
• Polar Surface Area: 123.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.409

Product Information

• Purity: 95%