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

C12H20N4O3 — CID 107496586

IUPAC1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCC(C)(C)NC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H20N4O3/c1-4-12(2,3)15-11(19)13-5-6-16-7-9(10(17)18)14-8-16/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19)
InChIKeySBXMGXKKYRQLJL-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.07
Rot. Bonds6

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

1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496586) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496586
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCC(C)(C)NC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H20N4O3/c1-4-12(2,3)15-11(19)13-5-6-16-7-9(10(17)18)14-8-16/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19)
InChIKeySBXMGXKKYRQLJL-UHFFFAOYSA-N
XLogP1.07
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498437
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-(1-cyclopropylethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107496586) is 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is CCC(C)(C)NC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is SBXMGXKKYRQLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-12(2,3)15-11(19)13-5-6-16-7-9(10(17)18)14-8-16/h7-8H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19).
What are the key properties of 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 268.32 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).