3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid

C14H23N3O3 — CID 126647448

IUPAC3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
SMILESCC(C)C(C(=O)NCCc1cnc[nH]1)C(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-9(2)11(14(3,4)13(19)20)12(18)16-6-5-10-7-15-8-17-10/h7-9,11H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyWTKNGLFLRKVIQE-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.45
Rot. Bonds7

About 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid

3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid (PubChem CID 126647448) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
PubChem CID126647448
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
SMILESCC(C)C(C(=O)NCCc1cnc[nH]1)C(C)(C)C(=O)O
InChIInChI=1S/C14H23N3O3/c1-9(2)11(14(3,4)13(19)20)12(18)16-6-5-10-7-15-8-17-10/h7-9,11H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyWTKNGLFLRKVIQE-UHFFFAOYSA-N
XLogP1.45
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379
4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65232349
2-carbamothioyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 65231137
(4S)-4-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
CID 10220386
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
2-[acetyl(methyl)amino]-N-[2-(1H-imidazol-5-yl)ethyl]-2-methylpropanamide
CID 59900869
2-(1H-imidazol-5-yl)ethylurea
CID 10582986
N-[2-(1H-imidazol-5-yl)ethyl]-2-methylprop-2-enamide
CID 54544800
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
5-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]hexanoic acid
CID 82849089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid (CID 126647448) is 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid is CC(C)C(C(=O)NCCc1cnc[nH]1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid?
The InChIKey is WTKNGLFLRKVIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)11(14(3,4)13(19)20)12(18)16-6-5-10-7-15-8-17-10/h7-9,11H,5-6H2,1-4H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid?
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid has a molecular weight of 281.36 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 126647448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).