4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid

C24H27N3O8 — CID 90028639

About 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid

4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid (PubChem CID 90028639) has the molecular formula C24H27N3O8 and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid
• PubChem CID: 90028639
• Molecular Formula: C24H27N3O8
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid
• SMILES: COc1cc(-c2oncc2-c2cccc(N(OC)C(=O)NCCCC(=O)O)c2)cc(OC)c1OC
• InChI: InChI=1S/C24H27N3O8/c1-31-19-12-16(13-20(32-2)23(19)33-3)22-18(14-26-35-22)15-7-5-8-17(11-15)27(34-4)24(30)25-10-6-9-21(28)29/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,25,30)(H,28,29)
• InChIKey: ACWHVBUOHLOGPU-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 132.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid?

The IUPAC name of 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid (CID 90028639) is 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid?

The canonical SMILES for 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid is COc1cc(-c2oncc2-c2cccc(N(OC)C(=O)NCCCC(=O)O)c2)cc(OC)c1OC.

What is the InChIKey of 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid?

The InChIKey is ACWHVBUOHLOGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O8/c1-31-19-12-16(13-20(32-2)23(19)33-3)22-18(14-26-35-22)15-7-5-8-17(11-15)27(34-4)24(30)25-10-6-9-21(28)29/h5,7-8,11-14H,6,9-10H2,1-4H3,(H,25,30)(H,28,29).

What are the key properties of 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid?

4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[methoxy-[3-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 90028639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).