2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid

C27H29N3O4 — CID 123814718

About 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid (PubChem CID 123814718) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid
• PubChem CID: 123814718
• Molecular Formula: C27H29N3O4
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.22
• IUPAC Name: 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid
• SMILES: C=CC=C(C)c1noc(-c2ccc(CC(NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)cc2)n1
• InChI: InChI=1S/C27H29N3O4/c1-6-7-17(2)23-29-25(34-30-23)20-10-8-18(9-11-20)16-22(26(32)33)28-24(31)19-12-14-21(15-13-19)27(3,4)5/h6-15,22H,1,16H2,2-5H3,(H,28,31)(H,32,33)
• InChIKey: OGZIODLOHZKDRC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid?

The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid (CID 123814718) is 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid.

What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid?

The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid is C=CC=C(C)c1noc(-c2ccc(CC(NC(=O)c3ccc(C(C)(C)C)cc3)C(=O)O)cc2)n1.

What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid?

The InChIKey is OGZIODLOHZKDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-6-7-17(2)23-29-25(34-30-23)20-10-8-18(9-11-20)16-22(26(32)33)28-24(31)19-12-14-21(15-13-19)27(3,4)5/h6-15,22H,1,16H2,2-5H3,(H,28,31)(H,32,33).

What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid?

2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid has a molecular weight of 459.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 123814718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).