2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid

C18H22FN3O4 — CID 119193449

About 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid

2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 119193449) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
• PubChem CID: 119193449
• Molecular Formula: C18H22FN3O4
• Molecular Weight: 363.39 g/mol
• Exact Mass: 363.16
• IUPAC Name: 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
• SMILES: Cc1ccc(-c2noc(CCC(=O)N(CC(=O)O)CC(C)C)n2)cc1F
• InChI: InChI=1S/C18H22FN3O4/c1-11(2)9-22(10-17(24)25)16(23)7-6-15-20-18(21-26-15)13-5-4-12(3)14(19)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25)
• InChIKey: PKWLHTTUFHPKHM-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.39
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?

The IUPAC name of 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid (CID 119193449) is 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid.

What is the SMILES notation for 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?

The canonical SMILES for 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid is Cc1ccc(-c2noc(CCC(=O)N(CC(=O)O)CC(C)C)n2)cc1F.

What is the InChIKey of 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?

The InChIKey is PKWLHTTUFHPKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-11(2)9-22(10-17(24)25)16(23)7-6-15-20-18(21-26-15)13-5-4-12(3)14(19)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25).

What are the key properties of 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?

2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 363.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).