4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate

C10H14N3O3- — CID 7009162

IUPAC4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCCn1ccnc1
InChIInChI=1S/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)/p-1
InChIKeyWQCGNDJXYQJJSZ-UHFFFAOYSA-M
MW224.24 g/mol
LogP-1.08
Rot. Bonds7

About 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate

4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate (PubChem CID 7009162) has the molecular formula C10H14N3O3- and a molecular weight of 224.24 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
PubChem CID7009162
Molecular FormulaC10H14N3O3-
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
SMILESO=C([O-])CCC(=O)NCCCn1ccnc1
InChIInChI=1S/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)/p-1
InChIKeyWQCGNDJXYQJJSZ-UHFFFAOYSA-M
XLogP-1.08
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
7-amino-N-(3-imidazol-1-ylpropyl)heptanamide
CID 28994147
N-(3-imidazol-1-ylpropyl)tridecanamide
CID 142486027
2-chloro-N-(4-imidazol-1-ylbutyl)acetamide;hydrochloride
CID 146083026
3-imidazol-1-ylpropylurea
CID 22179621
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
3-amino-N-(3-imidazol-1-ylpropyl)-3-methylbutanamide
CID 64686152
N-(4-imidazol-1-ylbutyl)-4-pyridin-4-ylbutanamide
CID 175659813
3-(2-aminophenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 43309055
N-(4-hydroxypentyl)-3-imidazol-1-ylpropanamide
CID 107299783
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate?
The IUPAC name of 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate (CID 7009162) is 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate?
The canonical SMILES for 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate is O=C([O-])CCC(=O)NCCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate?
The InChIKey is WQCGNDJXYQJJSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)/p-1.
What are the key properties of 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate?
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate has a molecular weight of 224.24 g/mol, XLogP of -1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 7009162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).