4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid

C10H15N3O3 — CID 103498569

IUPAC4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C10H15N3O3/c1-6(7(2)10(15)16)9(14)13-5-8-11-3-4-12-8/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyHWSDEIIKIWYZOI-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.38
Rot. Bonds5

About 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498569) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498569
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCc1ncc[nH]1
InChIInChI=1S/C10H15N3O3/c1-6(7(2)10(15)16)9(14)13-5-8-11-3-4-12-8/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyHWSDEIIKIWYZOI-UHFFFAOYSA-N
XLogP0.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(1H-imidazol-2-ylmethyl)-2-methylpropanamide
CID 64532215
(2R)-2-[[1-(1H-imidazol-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]amino]butanoic acid
CID 70080723
propan-2-yl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64530068
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
2-(azepan-1-yl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 71984266
4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
CID 64889363
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
N-(1H-imidazol-2-ylmethyl)-2-propan-2-yloxyacetamide
CID 112691042
2-methylpropyl N-(1H-imidazol-2-ylmethyl)carbamate
CID 64531064
3-[ethyl(1H-imidazol-2-ylmethylcarbamoyl)amino]-2-methylpropanoic acid
CID 64524720
2-cyano-N-(1H-imidazol-2-ylmethyl)pentanamide
CID 64530573
2-(3-aminophenyl)-N-(1H-imidazol-2-ylmethyl)propanamide
CID 106591515

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 103498569) is 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is HWSDEIIKIWYZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-6(7(2)10(15)16)9(14)13-5-8-11-3-4-12-8/h3-4,6-7H,5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).