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

C18H22FN3O4 — CID 119192893

IUPAC2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(-c2noc(CCC(=O)N(CC(=O)O)CC(C)C)n2)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-11(2)9-22(10-17(24)25)16(23)7-6-15-20-18(21-26-15)13-4-5-14(19)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeyBXEQNSBKFWYEHO-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.69
Rot. Bonds8

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

2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 119192893) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
PubChem CID119192893
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid
SMILESCc1cc(-c2noc(CCC(=O)N(CC(=O)O)CC(C)C)n2)ccc1F
InChIInChI=1S/C18H22FN3O4/c1-11(2)9-22(10-17(24)25)16(23)7-6-15-20-18(21-26-15)13-4-5-14(19)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25)
InChIKeyBXEQNSBKFWYEHO-UHFFFAOYSA-N
XLogP2.69
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid with MolForge

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Related Compounds

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-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]acetic acid
CID 119205992
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
N-ethyl-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110901182
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
4-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348448
methyl 3-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]propanoate
CID 55820097
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylsulfonylpropanamide
CID 146154133
2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)butanoyl-(2-methylpropyl)amino]acetic acid
CID 119192768
2-cyclopropyl-2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]acetic acid
CID 119213412
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-yl-N-propylpropanamide
CID 119825840
N-(3-aminopropyl)-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119408374

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid (CID 119192893) is 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid is Cc1cc(-c2noc(CCC(=O)N(CC(=O)O)CC(C)C)n2)ccc1F.
What is the InChIKey of 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is BXEQNSBKFWYEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-11(2)9-22(10-17(24)25)16(23)7-6-15-20-18(21-26-15)13-4-5-14(19)12(3)8-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid?
2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 363.39 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).