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

C16H19FN4O4 — CID 122009623

IUPAC3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H19FN4O4/c1-21(10-8-14(22)23)16(24)18-9-2-3-13-19-15(20-25-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,18,24)(H,22,23)
InChIKeyQCRPMEDEVDFYFQ-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.92
Rot. Bonds8

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

3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid (PubChem CID 122009623) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
PubChem CID122009623
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC Name3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C16H19FN4O4/c1-21(10-8-14(22)23)16(24)18-9-2-3-13-19-15(20-25-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,18,24)(H,22,23)
InChIKeyQCRPMEDEVDFYFQ-UHFFFAOYSA-N
XLogP1.92
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]urea
CID 110293678
2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
CID 120552836
3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid
CID 122002325
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 51064588
methyl 4-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoate
CID 39704791
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)butanamide
CID 78874390
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N'-methyl-N'-phenylpropanehydrazide
CID 9480339
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
5-[2-(dimethylsulfamoylamino)ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 110323562
3-[methyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 106420593
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid (CID 122009623) is 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCCCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid?
The InChIKey is QCRPMEDEVDFYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-21(10-8-14(22)23)16(24)18-9-2-3-13-19-15(20-25-13)11-4-6-12(17)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,18,24)(H,22,23).
What are the key properties of 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid?
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid has a molecular weight of 350.35 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122009623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).