2-imidazol-1-yl-3-methoxypropanoic acid

C7H10N2O3 — CID 105434384

IUPAC2-imidazol-1-yl-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O3/c1-12-4-6(7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKeyUPCBYKJMQZKBHP-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.16
Rot. Bonds4

About 2-imidazol-1-yl-3-methoxypropanoic acid

2-imidazol-1-yl-3-methoxypropanoic acid (PubChem CID 105434384) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-imidazol-1-yl-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-imidazol-1-yl-3-methoxypropanoic acid
PubChem CID105434384
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name2-imidazol-1-yl-3-methoxypropanoic acid
SMILESCOCC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H10N2O3/c1-12-4-6(7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11)
InChIKeyUPCBYKJMQZKBHP-UHFFFAOYSA-N
XLogP0.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-imidazol-1-yltridecanoic acid
CID 69479791
dimethyl 2-imidazol-1-ylbutanedioate
CID 10081893
2-imidazol-1-ylpropanoic acid
CID 16788764
1-butan-2-ylimidazole;methyl hydrogen carbonate
CID 174740697
carbonic acid;1-propan-2-ylimidazole
CID 175084414
(3S)-3-imidazol-1-ylheptane-2,6-dione
CID 165036024
(3R)-3-imidazol-1-ylbutanoic acid
CID 683521
2-[(2S)-2-imidazol-1-ylpropoxy]acetic acid;hydrochloride
CID 18651594
(2S)-2-imidazol-1-yl-3-(1H-pyrrol-2-yl)propanoic acid
CID 157244299
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
2-ethyl-4-(1-imidazol-1-ylethoxy)-3-oxobutanoic acid
CID 70432286
2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-yl-3-methoxypropanoic acid?
The IUPAC name of 2-imidazol-1-yl-3-methoxypropanoic acid (CID 105434384) is 2-imidazol-1-yl-3-methoxypropanoic acid.
What is the SMILES notation for 2-imidazol-1-yl-3-methoxypropanoic acid?
The canonical SMILES for 2-imidazol-1-yl-3-methoxypropanoic acid is COCC(C(=O)O)n1ccnc1.
What is the InChIKey of 2-imidazol-1-yl-3-methoxypropanoic acid?
The InChIKey is UPCBYKJMQZKBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-12-4-6(7(10)11)9-3-2-8-5-9/h2-3,5-6H,4H2,1H3,(H,10,11).
What are the key properties of 2-imidazol-1-yl-3-methoxypropanoic acid?
2-imidazol-1-yl-3-methoxypropanoic acid has a molecular weight of 170.17 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-yl-3-methoxypropanoic acid is sourced from PubChem (CID 105434384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).