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

C16H18FN3O4 — CID 95773608

IUPAC(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-9(2)14(16(22)23)18-12(21)7-8-13-19-15(20-24-13)10-3-5-11(17)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyJJQAZBRFOYRAJX-CQSZACIVSA-N
MW335.34 g/mol
LogP2.03
Rot. Bonds7

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

(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid (PubChem CID 95773608) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
PubChem CID95773608
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O
InChIInChI=1S/C16H18FN3O4/c1-9(2)14(16(22)23)18-12(21)7-8-13-19-15(20-24-13)10-3-5-11(17)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1
InChIKeyJJQAZBRFOYRAJX-CQSZACIVSA-N
XLogP2.03
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic 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

(2R)-2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 119368338
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9369742
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9181748
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 42886980
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 9264412

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid (CID 95773608) is (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
The InChIKey is JJQAZBRFOYRAJX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-9(2)14(16(22)23)18-12(21)7-8-13-19-15(20-24-13)10-3-5-11(17)6-4-10/h3-6,9,14H,7-8H2,1-2H3,(H,18,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid?
(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid has a molecular weight of 335.34 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 95773608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).