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

• ChemBase ID: 218264
• Molecular Formular: C19H25Cl2N3O5S
• Molecular Mass: 478.3899
• Monoisotopic Mass: 477.08919728
• SMILES: N1(C(=O)C[C@H](c2ccc(cc2)Cl)CNC(=O)[C@H]2NCSC2)[C@H](C(=O)O)CC(C1)O.Cl
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H]1CSCN1.Cl
• InChI: InChI=1S/C19H24ClN3O5S.ClH/c20-13-3-1-11(2-4-13)12(7-21-18(26)15-9-29-10-22-15)5-17(25)23-8-14(24)6-16(23)19(27)28;/h1-4,12,14-16,22,24H,5-10H2,(H,21,26)(H,27,28);1H/t12-,14?,15-,16-;/m0./s1
• InChIKey: SNFRTMZKABQFEU-GVRXXOGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274174
• PubChem CID: 44667511

CALCULATED PROPERTIES

• Acid pKa: 3.2686493
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.590887
• LogD (pH = 7.4): -2.9637523
• Log P: -2.5894265
• Molar Refractivity: 108.7578 cm^3
• Polarizability: 42.948086 Å^3
• Polar Surface Area: 118.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds