3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid

C18H22N2O3 — CID 119347913

IUPAC3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)NC(C)CC(=O)O)c1C
InChIInChI=1S/C18H22N2O3/c1-11-7-5-6-8-16(11)20-13(3)10-15(14(20)4)18(23)19-12(2)9-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyUXIQYOFRYDEVHM-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.00
Rot. Bonds5

About 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid

3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid (PubChem CID 119347913) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
PubChem CID119347913
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid
SMILESCc1ccccc1-n1c(C)cc(C(=O)NC(C)CC(=O)O)c1C
InChIInChI=1S/C18H22N2O3/c1-11-7-5-6-8-16(11)20-13(3)10-15(14(20)4)18(23)19-12(2)9-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyUXIQYOFRYDEVHM-UHFFFAOYSA-N
XLogP3.00
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
2,5-dimethyl-1-(2-methylphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]pyrrole-3-carboxamide
CID 95040746
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 56581097
2,5-dimethyl-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-3-carboxylic acid
CID 69124005
methyl 2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylate
CID 94788727
cis-(1R,3S)-3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678201
2,5-dimethyl-1-(2-methylphenyl)-N-piperidin-4-ylpyrrole-3-carboxamide;hydrochloride
CID 119390059
2,5-dimethyl-1-(2-methylphenyl)-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453913
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
5-(4-chlorophenyl)-2-methyl-N-(3-methylbutan-2-yl)-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 46126620
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid (CID 119347913) is 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid is Cc1ccccc1-n1c(C)cc(C(=O)NC(C)CC(=O)O)c1C.
What is the InChIKey of 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid?
The InChIKey is UXIQYOFRYDEVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-7-5-6-8-16(11)20-13(3)10-15(14(20)4)18(23)19-12(2)9-17(21)22/h5-8,10,12H,9H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid?
3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid has a molecular weight of 314.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119347913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).