2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

C12H15N3O2 — CID 3154321

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C)n1C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyGCJOIMVYIJUXHG-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.70
Rot. Bonds4

About 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 3154321) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID3154321
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCc1ccc(C)n1C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyGCJOIMVYIJUXHG-UHFFFAOYSA-N
XLogP1.70
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 63266239
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 6940563
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 79876135
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 3952205
(2S)-3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179790
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 88514464
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (CID 3154321) is 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is Cc1ccc(C)n1C(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is GCJOIMVYIJUXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-3-4-9(2)15(8)11(12(16)17)5-10-6-13-7-14-10/h3-4,6-7,11H,5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 3154321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).