3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid

C8H12N2O4 — CID 103157503

IUPAC3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid
SMILESCOC(CC(=O)O)Cn1cc[nH]c1=O
InChIInChI=1S/C8H12N2O4/c1-14-6(4-7(11)12)5-10-3-2-9-8(10)13/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12)
InChIKeyUPMYXHVHKGJZAF-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.33
Rot. Bonds5

About 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid

3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid (PubChem CID 103157503) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid
PubChem CID103157503
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid
SMILESCOC(CC(=O)O)Cn1cc[nH]c1=O
InChIInChI=1S/C8H12N2O4/c1-14-6(4-7(11)12)5-10-3-2-9-8(10)13/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12)
InChIKeyUPMYXHVHKGJZAF-UHFFFAOYSA-N
XLogP-0.33
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid?
The IUPAC name of 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid (CID 103157503) is 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid is COC(CC(=O)O)Cn1cc[nH]c1=O.
What is the InChIKey of 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid?
The InChIKey is UPMYXHVHKGJZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-14-6(4-7(11)12)5-10-3-2-9-8(10)13/h2-3,6H,4-5H2,1H3,(H,9,13)(H,11,12).
What are the key properties of 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid?
3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-oxo-1H-imidazol-3-yl)butanoic acid is sourced from PubChem (CID 103157503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).