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

C16H19N3O5 — CID 51064825

IUPAC4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCC(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O5/c1-23-12-6-4-11(5-7-12)16-18-14(24-19-16)9-8-13(20)17-10-2-3-15(21)22/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyHXQDLUXDFZQHSW-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.66
Rot. Bonds9

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

4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid (PubChem CID 51064825) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
PubChem CID51064825
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid
SMILESCOc1ccc(-c2noc(CCC(=O)NCCCC(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O5/c1-23-12-6-4-11(5-7-12)16-18-14(24-19-16)9-8-13(20)17-10-2-3-15(21)22/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyHXQDLUXDFZQHSW-UHFFFAOYSA-N
XLogP1.66
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 2028921
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(4-methylphenoxy)butyl]propanamide
CID 55751256
N-[3-(azepan-1-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851549
5-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]pentanoic acid
CID 119234607
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-morpholin-4-ylbutyl)propanamide
CID 55742496
N-[2-(2-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51312188
N-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 51310068
3-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-2,2-dimethylpropanoic acid
CID 119250010
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(4-methoxyphenyl)propyl]butanamide
CID 55919632
N-(3,3-diphenylpropyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38706011
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30763967

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The IUPAC name of 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid (CID 51064825) is 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid.
What is the SMILES notation for 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The canonical SMILES for 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid is COc1ccc(-c2noc(CCC(=O)NCCCC(=O)O)n2)cc1.
What is the InChIKey of 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
The InChIKey is HXQDLUXDFZQHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-12-6-4-11(5-7-12)16-18-14(24-19-16)9-8-13(20)17-10-2-3-15(21)22/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid?
4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid has a molecular weight of 333.34 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]butanoic acid is sourced from PubChem (CID 51064825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).