2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid

C9H14N2O3 — CID 63073563

IUPAC2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid
SMILESCCOC(Cn1ccnc1C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-14-8(9(12)13)6-11-5-4-10-7(11)2/h4-5,8H,3,6H2,1-2H3,(H,12,13)
InChIKeyXCJGFRMUCYTSRE-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.68
Rot. Bonds5

About 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid

2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid (PubChem CID 63073563) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid
PubChem CID63073563
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid
SMILESCCOC(Cn1ccnc1C)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-3-14-8(9(12)13)6-11-5-4-10-7(11)2/h4-5,8H,3,6H2,1-2H3,(H,12,13)
InChIKeyXCJGFRMUCYTSRE-UHFFFAOYSA-N
XLogP0.68
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-(2-phenylimidazol-1-yl)propanoic acid
CID 63075138
2-ethoxy-3-(3-ethyl-2-oxoimidazol-1-yl)propanoic acid
CID 80582945
2-ethoxy-3-(4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 63074093
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
[2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
CID 10730724
1-(ethylamino)-3-(2-methylimidazol-1-yl)propan-2-ol
CID 43165910
1-(2-fluorobutyl)-2-methylimidazole
CID 127000116
2-(ethylamino)-4-(2-methylimidazol-1-yl)butanoic acid
CID 63038987
1-butyl-2-methylimidazole;methyl hydrogen carbonate
CID 175255728
ethyl 4-(2-methylimidazol-1-yl)butanoate
CID 3066545
2-[2-(2-methylimidazol-1-yl)ethylsulfonyl]butanoic acid
CID 105354331

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid?
The IUPAC name of 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid (CID 63073563) is 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid is CCOC(Cn1ccnc1C)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid?
The InChIKey is XCJGFRMUCYTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-8(9(12)13)6-11-5-4-10-7(11)2/h4-5,8H,3,6H2,1-2H3,(H,12,13).
What are the key properties of 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid?
2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2-methylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 63073563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).