2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid

C6H7N3O3 — CID 64524937

IUPAC2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C6H7N3O3/c10-5(6(11)12)9-3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKHSDDLFEOLTMGM-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.89
Rot. Bonds2

About 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid

2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid (PubChem CID 64524937) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
PubChem CID64524937
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C6H7N3O3/c10-5(6(11)12)9-3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKHSDDLFEOLTMGM-UHFFFAOYSA-N
XLogP-0.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498569
2-acetamido-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64531448
2-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64531160
5-(1H-imidazol-2-ylmethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 64548154
propan-2-yl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64530068
2-(ethylamino)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64529772
N-(1H-imidazol-2-ylmethyl)pyrimidine-5-carboxamide
CID 104628370
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
CID 64889363
7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
CID 64524727
2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
CID 104601596
2-(1H-imidazol-2-ylmethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978844

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid?
The IUPAC name of 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid (CID 64524937) is 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid is O=C(O)C(=O)NCc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid?
The InChIKey is KHSDDLFEOLTMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c10-5(6(11)12)9-3-4-7-1-2-8-4/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid?
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid has a molecular weight of 169.14 g/mol, XLogP of -0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid is sourced from PubChem (CID 64524937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).