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

• ChemBase ID: 217993
• Molecular Formular: C22H25Cl2N3O4S
• Molecular Mass: 498.4226
• Monoisotopic Mass: 497.09428266
• SMILES: C(=O)([C@H]1NCSC1)NC[C@H](CC(=O)N[C@H](C(=O)O)c1ccccc1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)C[C@H](c1ccc(cc1)Cl)CNC(=O)[C@H]1NCSC1.Cl
• InChI: InChI=1S/C22H24ClN3O4S.ClH/c23-17-8-6-14(7-9-17)16(11-24-21(28)18-12-31-13-25-18)10-19(27)26-20(22(29)30)15-4-2-1-3-5-15;/h1-9,16,18,20,25H,10-13H2,(H,24,28)(H,26,27)(H,29,30);1H/t16-,18-,20-;/m0./s1
• InChIKey: SLASTQJTYIRPCY-VYFOXYJUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273903
• PubChem CID: 45598224

CALCULATED PROPERTIES

• Acid pKa: 3.3172185
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.346519
• LogD (pH = 7.4): -0.71938616
• Log P: -0.34559032
• Molar Refractivity: 119.6148 cm^3
• Polarizability: 47.030937 Å^3
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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