4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid

C15H19N3O3 — CID 122059071

IUPAC4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid
SMILESCc1ccc(-c2noc(NC(C)(C)CCC(=O)O)n2)cc1
InChIInChI=1S/C15H19N3O3/c1-10-4-6-11(7-5-10)13-16-14(21-18-13)17-15(2,3)9-8-12(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyHAQLFXQDHKVAJO-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.10
Rot. Bonds6

About 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid

4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid (PubChem CID 122059071) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid
PubChem CID122059071
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid
SMILESCc1ccc(-c2noc(NC(C)(C)CCC(=O)O)n2)cc1
InChIInChI=1S/C15H19N3O3/c1-10-4-6-11(7-5-10)13-16-14(21-18-13)17-15(2,3)9-8-12(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyHAQLFXQDHKVAJO-UHFFFAOYSA-N
XLogP3.10
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid (CID 122059071) is 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid is Cc1ccc(-c2noc(NC(C)(C)CCC(=O)O)n2)cc1.
What is the InChIKey of 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid?
The InChIKey is HAQLFXQDHKVAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-4-6-11(7-5-10)13-16-14(21-18-13)17-15(2,3)9-8-12(19)20/h4-7H,8-9H2,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid?
4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]amino]pentanoic acid is sourced from PubChem (CID 122059071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).