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

C16H18FN3O4 — CID 119205992

IUPAC2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C16H18FN3O4/c1-3-20(9-15(22)23)14(21)7-6-13-18-16(19-24-13)11-4-5-12(17)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,22,23)
InChIKeyKXMBJQKHMANAAO-UHFFFAOYSA-N
MW335.34 g/mol
LogP2.05
Rot. Bonds7

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

2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid (PubChem CID 119205992) has the molecular formula C16H18FN3O4 and a molecular weight of 335.34 g/mol. Its IUPAC name is 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid
PubChem CID119205992
Molecular FormulaC16H18FN3O4
Molecular Weight335.34 g/mol
Exact Mass335.13
IUPAC Name2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1
InChIInChI=1S/C16H18FN3O4/c1-3-20(9-15(22)23)14(21)7-6-13-18-16(19-24-13)11-4-5-12(17)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,22,23)
InChIKeyKXMBJQKHMANAAO-UHFFFAOYSA-N
XLogP2.05
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192893
N-ethyl-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110901182
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 119193449
2-[ethyl-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]acetic acid
CID 119205870
N-[(2S)-2,3-dihydroxypropyl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(3,3,3-trifluoropropyl)propanamide
CID 71908576
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-yl-N-propylpropanamide
CID 119825840
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119825839
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylsulfonylpropanamide
CID 146154133
N-(3-aminopropyl)-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119408374
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid (CID 119205992) is 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid is CCN(CC(=O)O)C(=O)CCc1nc(-c2ccc(F)c(C)c2)no1.
What is the InChIKey of 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid?
The InChIKey is KXMBJQKHMANAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O4/c1-3-20(9-15(22)23)14(21)7-6-13-18-16(19-24-13)11-4-5-12(17)10(2)8-11/h4-5,8H,3,6-7,9H2,1-2H3,(H,22,23).
What are the key properties of 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid?
2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid has a molecular weight of 335.34 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 119205992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).