7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid

C12H20N4O3 — CID 64524727

IUPAC7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H20N4O3/c17-11(18)5-3-1-2-4-6-15-12(19)16-9-10-13-7-8-14-10/h7-8H,1-6,9H2,(H,13,14)(H,17,18)(H2,15,16,19)
InChIKeyWZNRQIRDUHGOJV-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.24
Rot. Bonds9

About 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid

7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid (PubChem CID 64524727) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
PubChem CID64524727
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)NCc1ncc[nH]1
InChIInChI=1S/C12H20N4O3/c17-11(18)5-3-1-2-4-6-15-12(19)16-9-10-13-7-8-14-10/h7-8H,1-6,9H2,(H,13,14)(H,17,18)(H2,15,16,19)
InChIKeyWZNRQIRDUHGOJV-UHFFFAOYSA-N
XLogP1.24
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 107653232
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
7-(1,2-oxazol-5-ylmethylcarbamoylamino)heptanoic acid
CID 114186663
4-amino-5-(1H-imidazol-2-ylmethylamino)-5-oxopentanoic acid
CID 64889363
3-(1H-imidazol-2-yl)propanoic acid
CID 175951913
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
6-acetamido-N-[2-(1H-imidazol-2-yl)ethyl]hexanamide
CID 115649646
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
6-[(6-methyl-3-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62995104
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103

Frequently Asked Questions

What is the IUPAC name of 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid?
The IUPAC name of 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid (CID 64524727) is 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid?
The canonical SMILES for 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid is O=C(O)CCCCCCNC(=O)NCc1ncc[nH]1.
What is the InChIKey of 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid?
The InChIKey is WZNRQIRDUHGOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c17-11(18)5-3-1-2-4-6-15-12(19)16-9-10-13-7-8-14-10/h7-8H,1-6,9H2,(H,13,14)(H,17,18)(H2,15,16,19).
What are the key properties of 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid?
7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid has a molecular weight of 268.32 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-imidazol-2-ylmethylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 64524727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).