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

C13H13N3O5 — CID 104832953

IUPAC2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
SMILESCc1noc(CCC(=O)Nc2cccc(C(=O)O)c2O)n1
InChIInChI=1S/C13H13N3O5/c1-7-14-11(21-16-7)6-5-10(17)15-9-4-2-3-8(12(9)18)13(19)20/h2-4,18H,5-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyPUTCKQOMSPDMRI-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.35
Rot. Bonds5

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

2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid (PubChem CID 104832953) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
PubChem CID104832953
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
SMILESCc1noc(CCC(=O)Nc2cccc(C(=O)O)c2O)n1
InChIInChI=1S/C13H13N3O5/c1-7-14-11(21-16-7)6-5-10(17)15-9-4-2-3-8(12(9)18)13(19)20/h2-4,18H,5-6H2,1H3,(H,15,17)(H,19,20)
InChIKeyPUTCKQOMSPDMRI-UHFFFAOYSA-N
XLogP1.35
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 43351280
6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pyridine-3-carboxylic acid
CID 61319613
N-(2-fluoro-4-methylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917581
N-(2-cyclopentylsulfanylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86931867
N-(3,5-dimethylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917576
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-[3-methyl-4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]phenoxy]acetic acid
CID 119231317
3-(3-ethylsulfanylpropanoylamino)-2-hydroxybenzoic acid
CID 151909186
N-[2-[2,2-bis(1H-indol-3-yl)ethyl]phenyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 112820337
N-benzylsulfonyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 97046634
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-1-phenylpropyl)propanamide
CID 86917615

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid (CID 104832953) is 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid is Cc1noc(CCC(=O)Nc2cccc(C(=O)O)c2O)n1.
What is the InChIKey of 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
The InChIKey is PUTCKQOMSPDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-14-11(21-16-7)6-5-10(17)15-9-4-2-3-8(12(9)18)13(19)20/h2-4,18H,5-6H2,1H3,(H,15,17)(H,19,20).
What are the key properties of 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid?
2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 104832953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).