2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid

C18H23N3O4 — CID 119223600

IUPAC2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-4-14(18(23)24)19-15(22)9-10-16-20-17(21-25-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyTWIAJNYDZJDCGO-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.77
Rot. Bonds8

About 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid

2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid (PubChem CID 119223600) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
PubChem CID119223600
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-4-14(18(23)24)19-15(22)9-10-16-20-17(21-25-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyTWIAJNYDZJDCGO-UHFFFAOYSA-N
XLogP2.77
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.77
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
N-[(2R)-butan-2-yl]-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762142
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 18148189
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoylamino]butanoic acid
CID 119223782
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 100762308
2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 51065244
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropanamide
CID 100762131
N-(2-phenylbutyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46512546
2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-methylpentanoic acid
CID 119188483
N-[(2S)-butan-2-yl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 41098778
N-(2,6-diethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31078421
N-[2-oxo-2-(propylamino)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 35354145

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The IUPAC name of 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid (CID 119223600) is 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid.
What is the SMILES notation for 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The canonical SMILES for 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid is CCC(NC(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)C(=O)O.
What is the InChIKey of 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The InChIKey is TWIAJNYDZJDCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-14(18(23)24)19-15(22)9-10-16-20-17(21-25-16)13-7-5-12(6-8-13)11(2)3/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
2-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.77, 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-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 119223600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).