2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid

C11H18N4O4 — CID 81081195

IUPAC2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-19-4-2-3-9(10(16)17)15-11(18)13-6-8-5-12-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyZQVBIQBHUSOACR-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.09
Rot. Bonds8

About 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid

2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid (PubChem CID 81081195) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
PubChem CID81081195
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)NCc1cnc[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-19-4-2-3-9(10(16)17)15-11(18)13-6-8-5-12-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18)
InChIKeyZQVBIQBHUSOACR-UHFFFAOYSA-N
XLogP0.09
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828209
(2R)-3-hydroxy-2-(1H-imidazol-5-ylmethylcarbamoylamino)propanoic acid
CID 80757819
5-methoxy-2-[(1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 81084970
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
CID 80540898
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
(2S)-2-(ethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 61188865
5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 81081279
3-(1H-imidazol-5-yl)-2-(3-oxobutylcarbamoylamino)propanoic acid
CID 118534669
(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244544
5-methoxy-2-(1H-pyrazole-4-carbonylamino)pentanoic acid
CID 81076977
(2S)-5-amino-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 65231156

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid (CID 81081195) is 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid is COCCCC(NC(=O)NCc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid?
The InChIKey is ZQVBIQBHUSOACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-19-4-2-3-9(10(16)17)15-11(18)13-6-8-5-12-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,12,14)(H,16,17)(H2,13,15,18).
What are the key properties of 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid?
2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid has a molecular weight of 270.29 g/mol, XLogP of 0.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethylcarbamoylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 81081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).