3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid

C27H27N3O4 — CID 142934837

About 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid

3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid (PubChem CID 142934837) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid
• PubChem CID: 142934837
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid
• SMILES: CNN(CCC(=O)O)c1cccc(OCc2nc(-c3ccccc3)oc2-c2ccccc2)c1C
• InChI: InChI=1S/C27H27N3O4/c1-19-23(30(28-2)17-16-25(31)32)14-9-15-24(19)33-18-22-26(20-10-5-3-6-11-20)34-27(29-22)21-12-7-4-8-13-21/h3-15,28H,16-18H2,1-2H3,(H,31,32)
• InChIKey: DSLICUJVHKBMOD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid?

The IUPAC name of 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid (CID 142934837) is 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid.

What is the SMILES notation for 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid?

The canonical SMILES for 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid is CNN(CCC(=O)O)c1cccc(OCc2nc(-c3ccccc3)oc2-c2ccccc2)c1C.

What is the InChIKey of 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid?

The InChIKey is DSLICUJVHKBMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-23(30(28-2)17-16-25(31)32)14-9-15-24(19)33-18-22-26(20-10-5-3-6-11-20)34-27(29-22)21-12-7-4-8-13-21/h3-15,28H,16-18H2,1-2H3,(H,31,32).

What are the key properties of 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid?

3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2,5-diphenyl-1,3-oxazol-4-yl)methoxy]-2-methyl-N-(methylamino)anilino]propanoic acid is sourced from PubChem (CID 142934837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).