3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid

C13H15N3O3 — CID 60838393

IUPAC3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
SMILESCc1nc(CN(CCC(=O)O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySURNGEPMOITOGJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.86
Rot. Bonds6

About 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid

3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid (PubChem CID 60838393) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
PubChem CID60838393
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
SMILESCc1nc(CN(CCC(=O)O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySURNGEPMOITOGJ-UHFFFAOYSA-N
XLogP1.86
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid (CID 60838393) is 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid is Cc1nc(CN(CCC(=O)O)c2ccccc2)no1.
What is the InChIKey of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The InChIKey is SURNGEPMOITOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 60838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).