2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

C13H20N2O4S — CID 64863203

IUPAC2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)C(C)n1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-5-19-12(18)9(4)15-10(8(2)3)6-14-13(15)20-7-11(16)17/h6,8-9H,5,7H2,1-4H3,(H,16,17)
InChIKeyWUNNSOWJLOHPSZ-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.31
Rot. Bonds7

About 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid

2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (PubChem CID 64863203) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
PubChem CID64863203
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
SMILESCCOC(=O)C(C)n1c(C(C)C)cnc1SCC(=O)O
InChIInChI=1S/C13H20N2O4S/c1-5-19-12(18)9(4)15-10(8(2)3)6-14-13(15)20-7-11(16)17/h6,8-9H,5,7H2,1-4H3,(H,16,17)
InChIKeyWUNNSOWJLOHPSZ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid (CID 64863203) is 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is CCOC(=O)C(C)n1c(C(C)C)cnc1SCC(=O)O.
What is the InChIKey of 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WUNNSOWJLOHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-5-19-12(18)9(4)15-10(8(2)3)6-14-13(15)20-7-11(16)17/h6,8-9H,5,7H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid?
2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 300.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethoxy-1-oxopropan-2-yl)-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64863203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).