6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid

C12H20N4O3 — CID 61461843

IUPAC6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCn1ccnc1
InChIInChI=1S/C12H20N4O3/c17-11(18)4-2-1-3-5-14-12(19)15-7-9-16-8-6-13-10-16/h6,8,10H,1-5,7,9H2,(H,17,18)(H2,14,15,19)
InChIKeyDTLDCRYWTYBIQZ-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.83
Rot. Bonds9

About 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid

6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid (PubChem CID 61461843) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
PubChem CID61461843
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCn1ccnc1
InChIInChI=1S/C12H20N4O3/c17-11(18)4-2-1-3-5-14-12(19)15-7-9-16-8-6-13-10-16/h6,8,10H,1-5,7,9H2,(H,17,18)(H2,14,15,19)
InChIKeyDTLDCRYWTYBIQZ-UHFFFAOYSA-N
XLogP0.83
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.83
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

4-(3-imidazol-1-ylpropylcarbamoylamino)butanoic acid
CID 61184653
6-(2-imidazol-1-ylethylamino)-6-oxohexanoic acid
CID 61325108
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
4-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 54957773
3-[(4-imidazol-1-ylbutylcarbamoylamino)methyl]pentanoic acid
CID 81066388
3-imidazol-1-ylpropanoic acid;hydrate
CID 174578472
(2S)-2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)propanoic acid
CID 114007106
2-imidazol-1-ylethylurea
CID 61061185
2-[2-(4-imidazol-1-ylbutylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569804
2-hydroxy-3-(3-imidazol-1-ylpropylcarbamoylamino)-2-methylpropanoic acid
CID 66172623
ethane;3-imidazol-1-ylpropanoic acid
CID 169203734

Frequently Asked Questions

What is the IUPAC name of 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid?
The IUPAC name of 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid (CID 61461843) is 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid.
What is the SMILES notation for 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid?
The canonical SMILES for 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid is O=C(O)CCCCCNC(=O)NCCn1ccnc1.
What is the InChIKey of 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid?
The InChIKey is DTLDCRYWTYBIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c17-11(18)4-2-1-3-5-14-12(19)15-7-9-16-8-6-13-10-16/h6,8,10H,1-5,7,9H2,(H,17,18)(H2,14,15,19).
What are the key properties of 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid?
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 61461843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).