2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

C25H27F4N3O5S — CID 25054015

About 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 25054015) has the molecular formula C25H27F4N3O5S and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
• PubChem CID: 25054015
• Molecular Formula: C25H27F4N3O5S
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
• SMILES: CC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1)C(=O)O
• InChI: InChI=1S/C25H27F4N3O5S/c1-25(2,24(35)36)37-16-4-3-13(17(26)10-16)12-31-22(34)23-32(5-6-38-23)21(33)9-15(30)7-14-8-19(28)20(29)11-18(14)27/h3-4,8,10-11,15,23H,5-7,9,12,30H2,1-2H3,(H,31,34)(H,35,36)/t15-,23?/m1/s1
• InChIKey: QUWBPUIJKJQLDT-NKTHEXPSSA-N
• XLogP: 2.96
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 25054015) is 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CNC(=O)C2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)c(F)c1)C(=O)O.

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

The InChIKey is QUWBPUIJKJQLDT-NKTHEXPSSA-N. The full InChI is InChI=1S/C25H27F4N3O5S/c1-25(2,24(35)36)37-16-4-3-13(17(26)10-16)12-31-22(34)23-32(5-6-38-23)21(33)9-15(30)7-14-8-19(28)20(29)11-18(14)27/h3-4,8,10-11,15,23H,5-7,9,12,30H2,1-2H3,(H,31,34)(H,35,36)/t15-,23?/m1/s1.

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

2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 557.57 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 25054015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).