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

C17H20FN3O4 — CID 51065244

IUPAC2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-10(2)9-13(17(23)24)19-14(22)7-8-15-20-16(21-25-15)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyKYLXKZYYPNTYMF-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.42
Rot. Bonds8

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

2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid (PubChem CID 51065244) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
PubChem CID51065244
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-10(2)9-13(17(23)24)19-14(22)7-8-15-20-16(21-25-15)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyKYLXKZYYPNTYMF-UHFFFAOYSA-N
XLogP2.42
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119361173
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
(2R)-2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-methylbutanoic acid
CID 95773608
2-[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]-4-methylpentanoic acid
CID 119188396
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
(2S)-4-methyl-2-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119361509
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
CID 119223600
(2R)-4-methyl-2-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 119363928
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
(2S)-4-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanoic acid
CID 61154132
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9369742

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid (CID 51065244) is 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CCc1nc(-c2ccc(F)cc2)no1)C(=O)O.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
The InChIKey is KYLXKZYYPNTYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-10(2)9-13(17(23)24)19-14(22)7-8-15-20-16(21-25-15)11-3-5-12(18)6-4-11/h3-6,10,13H,7-9H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid?
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 51065244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).