1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid

C11H17N3O3 — CID 107496695

IUPAC1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCC(C)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3/c1-3-8(2)10(15)12-4-5-14-6-9(11(16)17)13-7-14/h6-8H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyCSOABTAKGCTCQA-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.74
Rot. Bonds6

About 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496695) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496695
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCC(C)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3/c1-3-8(2)10(15)12-4-5-14-6-9(11(16)17)13-7-14/h6-8H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyCSOABTAKGCTCQA-UHFFFAOYSA-N
XLogP0.74
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497167
1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497349
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500384
1-[2-[(5-amino-4-methylpentanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500442
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid (CID 107496695) is 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid is CCC(C)C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is CSOABTAKGCTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-8(2)10(15)12-4-5-14-6-9(11(16)17)13-7-14/h6-8H,3-5H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).