4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid

C11H18N4O3 — CID 54957773

IUPAC4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cn1ccnc1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-9(7-15-6-5-12-8-15)14-11(18)13-4-2-3-10(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyXDDMCQOOMUDIHO-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.44
Rot. Bonds7

About 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid

4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid (PubChem CID 54957773) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
PubChem CID54957773
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
SMILESCC(Cn1ccnc1)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H18N4O3/c1-9(7-15-6-5-12-8-15)14-11(18)13-4-2-3-10(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyXDDMCQOOMUDIHO-UHFFFAOYSA-N
XLogP0.44
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]ethyl]-2-methylpropanamide
CID 94162041
3-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957826
2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61481106
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
(2S)-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-3-methylbutanoic acid
CID 61480675
N-(1-imidazol-1-ylpropan-2-yl)-4-(propan-2-ylamino)butanamide
CID 54927698
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 95131187
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 94183170
1-[2-(3,5-dimethylphenoxy)ethyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95290068
5-bromo-N-(1-imidazol-1-ylpropan-2-yl)pentanamide
CID 107908503

Frequently Asked Questions

What is the IUPAC name of 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid (CID 54957773) is 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid is CC(Cn1ccnc1)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
The InChIKey is XDDMCQOOMUDIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-9(7-15-6-5-12-8-15)14-11(18)13-4-2-3-10(16)17/h5-6,8-9H,2-4,7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid?
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 54957773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).