3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

C13H15N3O3 — CID 43466307

IUPAC3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCc1cccc(-c2nc(CNCCC(=O)O)no2)c1
InChIInChI=1S/C13H15N3O3/c1-9-3-2-4-10(7-9)13-15-11(16-19-13)8-14-6-5-12(17)18/h2-4,7,14H,5-6,8H2,1H3,(H,17,18)
InChIKeyRYARVCHQSSIUPG-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds6

About 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (PubChem CID 43466307) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
PubChem CID43466307
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCc1cccc(-c2nc(CNCCC(=O)O)no2)c1
InChIInChI=1S/C13H15N3O3/c1-9-3-2-4-10(7-9)13-15-11(16-19-13)8-14-6-5-12(17)18/h2-4,7,14H,5-6,8H2,1H3,(H,17,18)
InChIKeyRYARVCHQSSIUPG-UHFFFAOYSA-N
XLogP1.61
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43169532
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 50755617
N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanecarboxamide
CID 50755860
4-fluoro-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755693
N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]aniline
CID 1133730
3-methyl-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butan-2-amine
CID 42691823
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
4-ethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53003527
2,4-dimethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50755960
N-[[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342943
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
CID 43466304

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (CID 43466307) is 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is Cc1cccc(-c2nc(CNCCC(=O)O)no2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The InChIKey is RYARVCHQSSIUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-9-3-2-4-10(7-9)13-15-11(16-19-13)8-14-6-5-12(17)18/h2-4,7,14H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 43466307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).