3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid

C21H20FN3O5 — CID 71269554

IUPAC3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2nc(-c3ccccc3F)no2)cc1
InChIInChI=1S/C21H20FN3O5/c1-29-14-8-6-13(7-9-14)17(12-20(27)28)23-18(26)10-11-19-24-21(25-30-19)15-4-2-3-5-16(15)22/h2-9,17H,10-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyNGCCEANYKQVZOC-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.15
Rot. Bonds9

About 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid

3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 71269554) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID71269554
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)CCc2nc(-c3ccccc3F)no2)cc1
InChIInChI=1S/C21H20FN3O5/c1-29-14-8-6-13(7-9-14)17(12-20(27)28)23-18(26)10-11-19-24-21(25-30-19)15-4-2-3-5-16(15)22/h2-9,17H,10-12H2,1H3,(H,23,26)(H,27,28)
InChIKeyNGCCEANYKQVZOC-UHFFFAOYSA-N
XLogP3.15
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-methylphenyl)propanoic acid
CID 71240342
3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 71239934
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-1-phenylbutyl)propanamide
CID 24688394
3-(4-methoxyphenyl)-3-(3-phenylpropanoylamino)propanoic acid
CID 45436465
N-[(1S)-2-hydroxy-1-phenylethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 50968169
N-[1-(4-methoxyphenyl)propyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18115498
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
N-benzyl-3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330717
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2H-tetrazol-5-yl)ethyl]propanamide
CID 50970826
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid (CID 71269554) is 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)CCc2nc(-c3ccccc3F)no2)cc1.
What is the InChIKey of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is NGCCEANYKQVZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-29-14-8-6-13(7-9-14)17(12-20(27)28)23-18(26)10-11-19-24-21(25-30-19)15-4-2-3-5-16(15)22/h2-9,17H,10-12H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid?
3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 413.41 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 71269554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).