3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid

C11H18N4O3 — CID 54957826

IUPAC3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC(C)Cn1ccnc1
InChIInChI=1S/C11H18N4O3/c1-8(5-10(16)17)13-11(18)14-9(2)6-15-4-3-12-7-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyZNQKTJAIAWITSO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.43
Rot. Bonds6

About 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid

3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 54957826) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID54957826
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NC(C)Cn1ccnc1
InChIInChI=1S/C11H18N4O3/c1-8(5-10(16)17)13-11(18)14-9(2)6-15-4-3-12-7-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyZNQKTJAIAWITSO-UHFFFAOYSA-N
XLogP0.43
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61481106
(2R)-4-amino-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107826844
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
2-[ethyl(1-imidazol-1-ylpropan-2-ylcarbamoyl)amino]acetic acid
CID 61480594
2-(1-imidazol-1-ylpropan-2-ylamino)-N-propan-2-ylacetamide
CID 61482336
2-anilino-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 60861260
1-(1-imidazol-1-ylpropan-2-yl)-3-(1-pyridin-2-ylethyl)urea
CID 47220217
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794

Frequently Asked Questions

What is the IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 54957826) is 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NC(C)Cn1ccnc1.
What is the InChIKey of 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is ZNQKTJAIAWITSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(5-10(16)17)13-11(18)14-9(2)6-15-4-3-12-7-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54957826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).