(2S)-1-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanoyl]pyrrolidine-2-carboxylic acid hydrochloride

• ChemBase ID: 218713
• Molecular Formular: C19H25Cl2N3O4S
• Molecular Mass: 462.3905
• Monoisotopic Mass: 461.09428266
• SMILES: N1(C(=O)C[C@H](c2ccc(cc2)Cl)CNC(=O)[C@H]2NCSC2)[C@H](C(=O)O)CCC1.Cl
• Canonical SMILES: O=C([C@@H]1CSCN1)NC[C@@H](c1ccc(cc1)Cl)CC(=O)N1CCC[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C19H24ClN3O4S.ClH/c20-14-5-3-12(4-6-14)13(9-21-18(25)15-10-28-11-22-15)8-17(24)23-7-1-2-16(23)19(26)27;/h3-6,13,15-16,22H,1-2,7-11H2,(H,21,25)(H,26,27);1H/t13-,15-,16-;/m0./s1
• InChIKey: FILVLPHQMSOKQV-GEUPQXMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanoyl]pyrrolidine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2S)-1-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanoyl]pyrrolidine-2-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164274623
• PubChem CID: 44667961

CALCULATED PROPERTIES

• Acid pKa: 3.3566873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4400256
• LogD (pH = 7.4): -1.8128848
• Log P: -1.4395745
• Molar Refractivity: 107.4399 cm^3
• Polarizability: 42.28173 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds