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

C10H14N4O2 — CID 84757977

IUPAC3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1cnc[nH]1
InChIInChI=1S/C10H14N4O2/c1-2-14(4-3-10(15)16)9(5-11)8-6-12-7-13-8/h6-7,9H,2-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyIGMLILLDERBWKS-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.77
Rot. Bonds6

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

3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid (PubChem CID 84757977) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid
PubChem CID84757977
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(C#N)c1cnc[nH]1
InChIInChI=1S/C10H14N4O2/c1-2-14(4-3-10(15)16)9(5-11)8-6-12-7-13-8/h6-7,9H,2-4H2,1H3,(H,12,13)(H,15,16)
InChIKeyIGMLILLDERBWKS-UHFFFAOYSA-N
XLogP0.77
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-tert-butylphenyl)-cyanomethyl]-ethylamino]propanoic acid
CID 84757946
3-[[cyano(1H-imidazol-5-yl)methyl]amino]propanoic acid
CID 84817550
3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
3-[ethyl(1H-imidazol-5-ylmethyl)amino]propanoic acid
CID 84758753
2-(1H-imidazol-5-yl)-2-(methylamino)acetonitrile
CID 84817577
3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
3-[[cyano-(4-ethoxyphenyl)methyl]-propylamino]propanoic acid
CID 84757987
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
2-amino-3-(1H-imidazol-5-yl)-4-oxohexanoic acid
CID 174776240
5-[ethyl(1H-imidazol-5-yl)amino]-5-oxopentanoic acid
CID 170307325
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid (CID 84757977) is 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(C#N)c1cnc[nH]1.
What is the InChIKey of 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid?
The InChIKey is IGMLILLDERBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-2-14(4-3-10(15)16)9(5-11)8-6-12-7-13-8/h6-7,9H,2-4H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid?
3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid has a molecular weight of 222.25 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid is sourced from PubChem (CID 84757977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).