2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

C12H13N3O4 — CID 63266239

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1=C(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)C1=O
InChIInChI=1S/C12H13N3O4/c1-6-7(2)11(17)15(10(6)16)9(12(18)19)3-8-4-13-5-14-8/h4-5,9H,3H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyKJSXOIVXNMFGSS-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.11
Rot. Bonds4

About 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 63266239) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID63266239
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1=C(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)C1=O
InChIInChI=1S/C12H13N3O4/c1-6-7(2)11(17)15(10(6)16)9(12(18)19)3-8-4-13-5-14-8/h4-5,9H,3H2,1-2H3,(H,13,14)(H,18,19)
InChIKeyKJSXOIVXNMFGSS-UHFFFAOYSA-N
XLogP0.11
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoic acid
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(2R)-2-(2,5-dioxopyrrolidin-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
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2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-(1H-imidazol-5-yl)propanoic acid
CID 60998121
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3-(1H-imidazol-5-yl)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)propanoate
CID 4182735
(2S)-3-(1H-imidazol-5-yl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoic acid
CID 168707905
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-[fluoro(methyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid (CID 63266239) is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is CC1=C(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is KJSXOIVXNMFGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6-7(2)11(17)15(10(6)16)9(12(18)19)3-8-4-13-5-14-8/h4-5,9H,3H2,1-2H3,(H,13,14)(H,18,19).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid?
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 63266239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).