1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid

C11H17N3O3S — CID 107496633

IUPAC1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)SCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3S/c1-8(2)18-6-10(15)12-3-4-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyPCFLJATZCRZJSM-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.84
Rot. Bonds7

About 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496633) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496633
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)SCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O3S/c1-8(2)18-6-10(15)12-3-4-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyPCFLJATZCRZJSM-UHFFFAOYSA-N
XLogP0.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
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-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
1-[2-(3-methylbutylamino)-2-oxoethyl]imidazole-4-carboxylic acid
CID 106717107
1-[2-[[2-(cyclopropylamino)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500551
1-[2-(1-cyclopropylethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107496633) is 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid is CC(C)SCC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is PCFLJATZCRZJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-8(2)18-6-10(15)12-3-4-14-5-9(11(16)17)13-7-14/h5,7-8H,3-4,6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).