3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid

C9H13N3O3 — CID 82821309

IUPAC3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-4-6-3-10-5-12-6/h3,5H,4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyHEFOIBUPLOORIW-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.14
Rot. Bonds4

About 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid

3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821309) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821309
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1cnc[nH]1
InChIInChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-4-6-3-10-5-12-6/h3,5H,4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
InChIKeyHEFOIBUPLOORIW-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-imidazol-5-ylmethylamino)ethyl]-2,2-dimethylpropanamide
CID 115615526
(2R)-2-amino-N-(1H-imidazol-5-ylmethyl)-3-methylbutanamide
CID 79014032
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
N-(1H-imidazol-5-ylmethyl)but-2-enamide
CID 77075616
1,1-diethyl-3-(1H-imidazol-5-ylmethyl)urea
CID 79161079
2-(aminomethyl)-N-(1H-imidazol-5-ylmethyl)-4,4-dimethylpentanamide
CID 107472326
methyl 2-(1H-imidazol-5-ylmethylamino)-2-methylpropanoate
CID 62761936
3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]-2,2,4-trimethylpentanoic acid
CID 126647448
N-(1H-imidazol-5-ylmethyl)pyrimidine-5-carboxamide
CID 104628648
2-(1H-imidazol-5-ylmethylamino)-N,3-dimethylbutanamide
CID 115747411
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
CID 80540898
2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid (CID 82821309) is 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is HEFOIBUPLOORIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-4-6-3-10-5-12-6/h3,5H,4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15).
What are the key properties of 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid?
3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-ylmethylamino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).