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

C24H29N3O5S2 — CID 87533043

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

4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid (PubChem CID 87533043) has the molecular formula C24H29N3O5S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid
• PubChem CID: 87533043
• Molecular Formula: C24H29N3O5S2
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid
• SMILES: CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccc(OCCCC(=O)O)cc1
• InChI: InChI=1S/C24H29N3O5S2/c1-15(16-7-9-17(10-8-16)31-11-5-6-20(28)29)22(30)27-23-26-13-21(34-23)33-14-19-25-12-18(32-19)24(2,3)4/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,28,29)(H,26,27,30)
• InChIKey: OHSILGYDCHJMAU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	5.71
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-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid?

The IUPAC name of 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid (CID 87533043) is 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid.

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

The canonical SMILES for 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid is CC(C(=O)Nc1ncc(SCc2ncc(C(C)(C)C)o2)s1)c1ccc(OCCCC(=O)O)cc1.

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

The InChIKey is OHSILGYDCHJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S2/c1-15(16-7-9-17(10-8-16)31-11-5-6-20(28)29)22(30)27-23-26-13-21(34-23)33-14-19-25-12-18(32-19)24(2,3)4/h7-10,12-13,15H,5-6,11,14H2,1-4H3,(H,28,29)(H,26,27,30).

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

4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid has a molecular weight of 503.65 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]phenoxy]butanoic acid is sourced from PubChem (CID 87533043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).