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

C14H15N3O4 — CID 104698150

IUPAC4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
SMILESCc1noc(CCC(=O)N(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O4/c1-9-15-12(21-16-9)7-8-13(18)17(2)11-5-3-10(4-6-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyHHDCLRNYMSADFG-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.67
Rot. Bonds5

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

4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid (PubChem CID 104698150) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
PubChem CID104698150
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid
SMILESCc1noc(CCC(=O)N(C)c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C14H15N3O4/c1-9-15-12(21-16-9)7-8-13(18)17(2)11-5-3-10(4-6-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20)
InChIKeyHHDCLRNYMSADFG-UHFFFAOYSA-N
XLogP1.67
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]ethyl]benzoic acid
CID 119168608
N-methyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-phenylacetamide
CID 110677412
3-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 60989687
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pyridine-3-carboxylic acid
CID 61319613
4-[3-(furan-2-yl)propanoyl-methylamino]benzoic acid
CID 104698066
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 43351280
4-[5-aminopentanoyl(methyl)amino]benzoic acid
CID 104698737
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 119197084
3-[cyclopropyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]propanoic acid
CID 60844374
1-(3-methyl-1,2,4-oxadiazol-5-yl)pentan-3-one
CID 58326632
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-2-phenylpropanoic acid
CID 119254469

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid (CID 104698150) is 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid is Cc1noc(CCC(=O)N(C)c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid?
The InChIKey is HHDCLRNYMSADFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-15-12(21-16-9)7-8-13(18)17(2)11-5-3-10(4-6-11)14(19)20/h3-6H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid?
4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 104698150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).