2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid

C13H20N2O4S — CID 81336396

IUPAC2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C(=O)OC)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-5-9-6-14-13(20-7-10(16)17)15(9)11(8(2)3)12(18)19-4/h6,8,11H,5,7H2,1-4H3,(H,16,17)
InChIKeyJUVYFLBBHYREOZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.99
Rot. Bonds7

About 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336396) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81336396
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1C(C(=O)OC)C(C)C
InChIInChI=1S/C13H20N2O4S/c1-5-9-6-14-13(20-7-10(16)17)15(9)11(8(2)3)12(18)19-4/h6,8,11H,5,7H2,1-4H3,(H,16,17)
InChIKeyJUVYFLBBHYREOZ-UHFFFAOYSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid with MolForge

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Related Compounds

2-[1-(1-cyclopropylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81337058
2-[1-(1-cyclopentylethyl)-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81343968
2-[5-ethyl-1-(3-methoxy-2-methylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81336568
2-[1-[1-(2,5-dimethylfuran-3-yl)ethyl]-5-ethylimidazol-2-yl]sulfanylacetic acid
CID 81345223
2-[5-ethyl-1-(1-thiophen-3-ylpropan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336894
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64863203
2-[5-ethyl-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81345577
2-[5-ethyl-1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetic acid
CID 81345387
2-[5-ethyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 81344286
2-(1-hexan-3-yl-5-propan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 64863206
2-[5-ethyl-1-(3-propoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 82944217
2-[5-ethyl-1-(1-propan-2-ylpyrazol-4-yl)imidazol-2-yl]sulfanylacetic acid
CID 81337587

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 81336396) is 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1C(C(=O)OC)C(C)C.
What is the InChIKey of 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is JUVYFLBBHYREOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-9-6-14-13(20-7-10(16)17)15(9)11(8(2)3)12(18)19-4/h6,8,11H,5,7H2,1-4H3,(H,16,17).
What are the key properties of 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 300.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).