4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride

C22H23ClF3N3O4S — CID 162326025

About 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride

4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 162326025) has the molecular formula C22H23ClF3N3O4S and a molecular weight of 517.96 g/mol. Its IUPAC name is 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride
• PubChem CID: 162326025
• Molecular Formula: C22H23ClF3N3O4S
• Molecular Weight: 517.96 g/mol
• Exact Mass: 517.10
• IUPAC Name: 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride
• SMILES: Cl.N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H22F3N3O4S.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-19(29)28-5-6-33-21(28)20(30)27-11-12-1-3-13(4-2-12)22(31)32;/h1-4,8,10,15,21H,5-7,9,11,26H2,(H,27,30)(H,31,32);1H/t15-,21+;/m1./s1
• InChIKey: OYWKBRFETHNTIU-WSZABJOTSA-N
• XLogP: 2.70
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.96
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride?

The IUPAC name of 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride (CID 162326025) is 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride.

What is the SMILES notation for 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride?

The canonical SMILES for 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride is Cl.N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccc(C(=O)O)cc1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride?

The InChIKey is OYWKBRFETHNTIU-WSZABJOTSA-N. The full InChI is InChI=1S/C22H22F3N3O4S.ClH/c23-16-10-18(25)17(24)8-14(16)7-15(26)9-19(29)28-5-6-33-21(28)20(30)27-11-12-1-3-13(4-2-12)22(31)32;/h1-4,8,10,15,21H,5-7,9,11,26H2,(H,27,30)(H,31,32);1H/t15-,21+;/m1./s1.

What are the key properties of 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride?

4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 517.96 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 162326025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).