2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid

C8H11N3O3 — CID 61480681

IUPAC2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
SMILESCC(Cn1ccnc1)NC(=O)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-6(10-7(12)8(13)14)4-11-3-2-9-5-11/h2-3,5-6H,4H2,1H3,(H,10,12)(H,13,14)
InChIKeyUXJMSHTXCCAQIW-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.53
Rot. Bonds3

About 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid

2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid (PubChem CID 61480681) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
PubChem CID61480681
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
SMILESCC(Cn1ccnc1)NC(=O)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-6(10-7(12)8(13)14)4-11-3-2-9-5-11/h2-3,5-6H,4H2,1H3,(H,10,12)(H,13,14)
InChIKeyUXJMSHTXCCAQIW-UHFFFAOYSA-N
XLogP-0.53
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.53
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

3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
2-anilino-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 60861260
N-(2-amino-2-sulfanylideneethyl)-N'-(1-imidazol-1-ylpropan-2-yl)oxamide
CID 54959136
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
2-cyano-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 55208182
2-[ethyl(1-imidazol-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61480594
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
(2S)-2-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-methylpentanamide
CID 61155803

Frequently Asked Questions

What is the IUPAC name of 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid?
The IUPAC name of 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid (CID 61480681) is 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid is CC(Cn1ccnc1)NC(=O)C(=O)O.
What is the InChIKey of 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid?
The InChIKey is UXJMSHTXCCAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(10-7(12)8(13)14)4-11-3-2-9-5-11/h2-3,5-6H,4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid?
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid has a molecular weight of 197.19 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid is sourced from PubChem (CID 61480681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).