3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C9H13N3O3 — CID 114899046

IUPAC3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(9(14)15)8(13)12-6(2)7-10-3-4-11-7/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXDRNLDMAQKJGMD-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.31
Rot. Bonds4

About 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114899046) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114899046
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NC(C)c1ncc[nH]1
InChIInChI=1S/C9H13N3O3/c1-5(9(14)15)8(13)12-6(2)7-10-3-4-11-7/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyXDRNLDMAQKJGMD-UHFFFAOYSA-N
XLogP0.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 114899046) is 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NC(C)c1ncc[nH]1.
What is the InChIKey of 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XDRNLDMAQKJGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(9(14)15)8(13)12-6(2)7-10-3-4-11-7/h3-6H,1-2H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).