1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid

C13H22N4O3 — CID 107500384

IUPAC1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(CCN)CCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O3/c1-10(4-5-14)2-3-12(18)15-6-7-17-8-11(13(19)20)16-9-17/h8-10H,2-7,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyNRWGIJYKLPTFRG-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.46
Rot. Bonds9

About 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107500384) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107500384
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(CCN)CCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O3/c1-10(4-5-14)2-3-12(18)15-6-7-17-8-11(13(19)20)16-9-17/h8-10H,2-7,14H2,1H3,(H,15,18)(H,19,20)
InChIKeyNRWGIJYKLPTFRG-UHFFFAOYSA-N
XLogP0.46
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(5-amino-4-methylpentanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500442
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717107
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107496731
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[2-(1-aminocyclobutyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500471
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107500384) is 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid is CC(CCN)CCC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is NRWGIJYKLPTFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-10(4-5-14)2-3-12(18)15-6-7-17-8-11(13(19)20)16-9-17/h8-10H,2-7,14H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107500384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).