4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid

C11H18N4O3 — CID 61184653

IUPAC4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCCn1ccnc1
InChIInChI=1S/C11H18N4O3/c16-10(17)3-1-4-13-11(18)14-5-2-7-15-8-6-12-9-15/h6,8-9H,1-5,7H2,(H,16,17)(H2,13,14,18)
InChIKeyADKLFOMBRIVCDI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.44
Rot. Bonds8

About 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid

4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 61184653) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID61184653
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCCCn1ccnc1
InChIInChI=1S/C11H18N4O3/c16-10(17)3-1-4-13-11(18)14-5-2-7-15-8-6-12-9-15/h6,8-9H,1-5,7H2,(H,16,17)(H2,13,14,18)
InChIKeyADKLFOMBRIVCDI-UHFFFAOYSA-N
XLogP0.44
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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'}

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Related Compounds

6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
3-imidazol-1-ylpropylurea
CID 22179621
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799
3-(ethylamino)-N-(3-imidazol-1-ylpropyl)propanamide
CID 62833387
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
4-(3-imidazol-1-ylpropylamino)-4-oxobutanoate
CID 7009162

Frequently Asked Questions

What is the IUPAC name of 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid (CID 61184653) is 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCCCn1ccnc1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is ADKLFOMBRIVCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c16-10(17)3-1-4-13-11(18)14-5-2-7-15-8-6-12-9-15/h6,8-9H,1-5,7H2,(H,16,17)(H2,13,14,18).
What are the key properties of 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid?
4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61184653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).