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

C12H18N2O3 — CID 119351480

IUPAC3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
SMILESCCn1c(C)cc(C(=O)NCCC(=O)O)c1C
InChIInChI=1S/C12H18N2O3/c1-4-14-8(2)7-10(9(14)3)12(17)13-6-5-11(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUPMLWFXSVMKDHZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.33
Rot. Bonds5

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

3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid (PubChem CID 119351480) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
PubChem CID119351480
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
SMILESCCn1c(C)cc(C(=O)NCCC(=O)O)c1C
InChIInChI=1S/C12H18N2O3/c1-4-14-8(2)7-10(9(14)3)12(17)13-6-5-11(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyUPMLWFXSVMKDHZ-UHFFFAOYSA-N
XLogP1.33
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
CID 119353000
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
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
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
1-ethyl-N-(4-hydroxy-2,2-dimethylpentyl)-2,5-dimethylpyrrole-3-carboxamide
CID 111480378
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 100594421
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8642152
1-ethyl-2,5-dimethyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrole-3-carboxamide
CID 86800562
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827031

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid (CID 119351480) is 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid is CCn1c(C)cc(C(=O)NCCC(=O)O)c1C.
What is the InChIKey of 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid?
The InChIKey is UPMLWFXSVMKDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-14-8(2)7-10(9(14)3)12(17)13-6-5-11(15)16/h7H,4-6H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid?
3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).