(2S)-2-[(3R)-3-(4-chlorophenyl)-4-[(4R)-1,3-thiazolidin-4-ylformamido]butanamido]-3-hydroxypropanoic acid hydrochloride

• ChemBase ID: 217959
• Molecular Formular: C17H23Cl2N3O5S
• Molecular Mass: 452.35262
• Monoisotopic Mass: 451.07354721
• SMILES: [C@@H](NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCSC1)(C(=O)O)CO.Cl
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@@H]1CSCN1.Cl
• InChI: InChI=1S/C17H22ClN3O5S.ClH/c18-12-3-1-10(2-4-12)11(5-15(23)21-13(7-22)17(25)26)6-19-16(24)14-8-27-9-20-14;/h1-4,11,13-14,20,22H,5-9H2,(H,19,24)(H,21,23)(H,25,26);1H/t11-,13-,14-;/m0./s1
• InChIKey: CGIUBRPBFGONBM-ISAINBJYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273869
• PubChem CID: 44668110

CALCULATED PROPERTIES

• Acid pKa: 3.2055097
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7646847
• LogD (pH = 7.4): -3.1375537
• Log P: -2.762615
• Molar Refractivity: 101.2945 cm^3
• Polarizability: 40.00572 Å^3
• Polar Surface Area: 127.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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