2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid

C7H9N3O3 — CID 63292500

IUPAC2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
SMILESCn1ccnc1CNC(=O)C(=O)O
InChIInChI=1S/C7H9N3O3/c1-10-3-2-8-5(10)4-9-6(11)7(12)13/h2-3H,4H2,1H3,(H,9,11)(H,12,13)
InChIKeyVYHCISVPKPSJNQ-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.88
Rot. Bonds2

About 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid

2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid (PubChem CID 63292500) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
PubChem CID63292500
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
SMILESCn1ccnc1CNC(=O)C(=O)O
InChIInChI=1S/C7H9N3O3/c1-10-3-2-8-5(10)4-9-6(11)7(12)13/h2-3H,4H2,1H3,(H,9,11)(H,12,13)
InChIKeyVYHCISVPKPSJNQ-UHFFFAOYSA-N
XLogP-0.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
(2R)-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 130637454
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 115610745
3-amino-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 63293672
(2R)-2-amino-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79013544
N-[(1-methylimidazol-2-yl)methyl]-3,3-diphenylpropanamide
CID 110444641
N-[(1-methylimidazol-2-yl)methyl]imidazole-1-carboxamide
CID 63295768
3-chloro-2,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 63666126
N-ethyl-2-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 60696120
2-amino-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76994588
3-amino-2,2,3-trimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 65266755
2-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoylamino]butanoic acid
CID 80541064

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid (CID 63292500) is 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid is Cn1ccnc1CNC(=O)C(=O)O.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid?
The InChIKey is VYHCISVPKPSJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-10-3-2-8-5(10)4-9-6(11)7(12)13/h2-3H,4H2,1H3,(H,9,11)(H,12,13).
What are the key properties of 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid?
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid has a molecular weight of 183.17 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid is sourced from PubChem (CID 63292500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).