4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid

C24H29N3O5S2 — CID 87531514

About 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid

4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (PubChem CID 87531514) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
• PubChem CID: 87531514
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid
• SMILES: CC(C)(C)c1cnc(CCSc2cnc(NC(=O)Cc3ccc(OCCCC(=O)O)cc3)s2)o1
• InChI: InChI=1S/C24H29N3O5S2/c1-24(2,3)18-14-25-20(32-18)10-12-33-22-15-26-23(34-22)27-19(28)13-16-6-8-17(9-7-16)31-11-4-5-21(29)30/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,29,30)(H,26,27,28)
• InChIKey: ZXSJNHPPHBMIBE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid (CID 87531514) is 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid.

What is the SMILES notation for 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The canonical SMILES for 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is CC(C)(C)c1cnc(CCSc2cnc(NC(=O)Cc3ccc(OCCCC(=O)O)cc3)s2)o1.

What is the InChIKey of 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

The InChIKey is ZXSJNHPPHBMIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-24(2,3)18-14-25-20(32-18)10-12-33-22-15-26-23(34-22)27-19(28)13-16-6-8-17(9-7-16)31-11-4-5-21(29)30/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,29,30)(H,26,27,28).

What are the key properties of 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid?

4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid has a molecular weight of 503.65 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[5-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethylsulfanyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenoxy]butanoic acid is sourced from PubChem (CID 87531514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).