3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid

C17H22N4O2 — CID 11702405

IUPAC3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1
InChIInChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
InChIKeyXHKJBNCTUYFLDC-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.78
Rot. Bonds5

About 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid

3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid (PubChem CID 11702405) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
PubChem CID11702405
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
SMILESNc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1
InChIInChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
InChIKeyXHKJBNCTUYFLDC-UHFFFAOYSA-N
XLogP2.78
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid (CID 11702405) is 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid is Nc1ccc(CC(C(=O)O)c2cn(C3CCCCC3)cn2)cn1.
What is the InChIKey of 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid?
The InChIKey is XHKJBNCTUYFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23).
What are the key properties of 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid?
3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-3-pyridinyl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 11702405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).