3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid

C6H7N3O3 — CID 67082907

IUPAC3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid
SMILESNc1cnc(C(=O)CC(=O)O)[nH]1
InChIInChI=1S/C6H7N3O3/c7-4-2-8-6(9-4)3(10)1-5(11)12/h2H,1,7H2,(H,8,9)(H,11,12)
InChIKeyMRZOMZOWBKVAEV-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.35
Rot. Bonds3

About 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid

3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid (PubChem CID 67082907) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid
PubChem CID67082907
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid
SMILESNc1cnc(C(=O)CC(=O)O)[nH]1
InChIInChI=1S/C6H7N3O3/c7-4-2-8-6(9-4)3(10)1-5(11)12/h2H,1,7H2,(H,8,9)(H,11,12)
InChIKeyMRZOMZOWBKVAEV-UHFFFAOYSA-N
XLogP-0.35
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid (CID 67082907) is 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid is Nc1cnc(C(=O)CC(=O)O)[nH]1.
What is the InChIKey of 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid?
The InChIKey is MRZOMZOWBKVAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c7-4-2-8-6(9-4)3(10)1-5(11)12/h2H,1,7H2,(H,8,9)(H,11,12).
What are the key properties of 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid?
3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid has a molecular weight of 169.14 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid is sourced from PubChem (CID 67082907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).