3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

C24H25ClFN3O5 — CID 67972608

About 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid

3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (PubChem CID 67972608) has the molecular formula C24H25ClFN3O5 and a molecular weight of 489.93 g/mol. Its IUPAC name is 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 67972608
• Molecular Formula: C24H25ClFN3O5
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.15
• IUPAC Name: 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(C)(C)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)O)on1
• InChI: InChI=1S/C24H25ClFN3O5/c1-24(2,3)21-11-20(34-28-21)22(31)27-29(13-19(30)23(32)33)12-14-4-6-15(7-5-14)17-10-16(25)8-9-18(17)26/h4-11,19,30H,12-13H2,1-3H3,(H,27,31)(H,32,33)
• InChIKey: CVLFDRQTBYYRDD-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid (CID 67972608) is 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(O)C(=O)O)on1.

What is the InChIKey of 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?

The InChIKey is CVLFDRQTBYYRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5/c1-24(2,3)21-11-20(34-28-21)22(31)27-29(13-19(30)23(32)33)12-14-4-6-15(7-5-14)17-10-16(25)8-9-18(17)26/h4-11,19,30H,12-13H2,1-3H3,(H,27,31)(H,32,33).

What are the key properties of 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid?

3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid has a molecular weight of 489.93 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3-tert-butyl-1,2-oxazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 67972608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).