3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid

C8H10N4O2 — CID 84817550

IUPAC3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid
SMILESN#CC(NCCC(=O)O)c1cnc[nH]1
InChIInChI=1S/C8H10N4O2/c9-3-6(7-4-10-5-12-7)11-2-1-8(13)14/h4-6,11H,1-2H2,(H,10,12)(H,13,14)
InChIKeyDEDCAOBYZNDJTR-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.04
Rot. Bonds5

About 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid

3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid (PubChem CID 84817550) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid
PubChem CID84817550
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid
SMILESN#CC(NCCC(=O)O)c1cnc[nH]1
InChIInChI=1S/C8H10N4O2/c9-3-6(7-4-10-5-12-7)11-2-1-8(13)14/h4-6,11H,1-2H2,(H,10,12)(H,13,14)
InChIKeyDEDCAOBYZNDJTR-UHFFFAOYSA-N
XLogP0.04
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid (CID 84817550) is 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid is N#CC(NCCC(=O)O)c1cnc[nH]1.
What is the InChIKey of 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid?
The InChIKey is DEDCAOBYZNDJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c9-3-6(7-4-10-5-12-7)11-2-1-8(13)14/h4-6,11H,1-2H2,(H,10,12)(H,13,14).
What are the key properties of 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid?
3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 84817550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).