3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid

C8H12N2O4 — CID 82776745

IUPAC3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid
SMILESCn1ccn(CC(O)CC(=O)O)c1=O
InChIInChI=1S/C8H12N2O4/c1-9-2-3-10(8(9)14)5-6(11)4-7(12)13/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyTVLXDOOTKVUBGI-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.98
Rot. Bonds4

About 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid

3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid (PubChem CID 82776745) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid
PubChem CID82776745
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid
SMILESCn1ccn(CC(O)CC(=O)O)c1=O
InChIInChI=1S/C8H12N2O4/c1-9-2-3-10(8(9)14)5-6(11)4-7(12)13/h2-3,6,11H,4-5H2,1H3,(H,12,13)
InChIKeyTVLXDOOTKVUBGI-UHFFFAOYSA-N
XLogP-0.98
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid?
The IUPAC name of 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid (CID 82776745) is 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid is Cn1ccn(CC(O)CC(=O)O)c1=O.
What is the InChIKey of 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid?
The InChIKey is TVLXDOOTKVUBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-9-2-3-10(8(9)14)5-6(11)4-7(12)13/h2-3,6,11H,4-5H2,1H3,(H,12,13).
What are the key properties of 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid?
3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid has a molecular weight of 200.19 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methyl-2-oxoimidazol-1-yl)butanoic acid is sourced from PubChem (CID 82776745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).