4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid

C13H20N2O3 — CID 119353000

IUPAC4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
SMILESCCn1c(C)cc(C(=O)NCCCC(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-4-15-9(2)8-11(10(15)3)13(18)14-7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyJCUGCNBDTUEIJC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.72
Rot. Bonds6

About 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid

4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid (PubChem CID 119353000) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
PubChem CID119353000
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
SMILESCCn1c(C)cc(C(=O)NCCCC(=O)O)c1C
InChIInChI=1S/C13H20N2O3/c1-4-15-9(2)8-11(10(15)3)13(18)14-7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyJCUGCNBDTUEIJC-UHFFFAOYSA-N
XLogP1.72
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119351480
N-(3-aminopropyl)-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119407091
N-[2-(4-aminophenyl)ethyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 119548699
5-[(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)amino]pentanoic acid
CID 119234907
1-ethyl-N-[(2R)-2-(ethylamino)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120654873
2-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119349121
5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119234411
5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]pentanoic acid
CID 119235006
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(thiophene-3-carbonylamino)butanoate
CID 30406194
1-ethyl-N-(4-hydroxy-2,2-dimethylpentyl)-2,5-dimethylpyrrole-3-carboxamide
CID 111480378
4-[(3-ethyl-6-methylpyridazine-4-carbonyl)amino]butanoic acid
CID 113439125

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid (CID 119353000) is 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid is CCn1c(C)cc(C(=O)NCCCC(=O)O)c1C.
What is the InChIKey of 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid?
The InChIKey is JCUGCNBDTUEIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-15-9(2)8-11(10(15)3)13(18)14-7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid?
4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 119353000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).