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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Related Compounds

2-(1H-imidazol-5-yl)-2-(methylamino)acetonitrile
CID 84817577
3-[[cyano(1H-imidazol-5-yl)methyl]-ethylamino]propanoic acid
CID 84757977
3-[[cyano-(2-methylphenyl)methyl]amino]propanoic acid
CID 84817498
2-[[cyano(1H-pyrrol-2-yl)methyl]amino]acetic acid
CID 84816486
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
CID 84817493
2-(1H-imidazol-5-yl)-2-(methylamino)acetic acid
CID 20699086
2-(3-aminopropanoylamino)-2-(1H-imidazol-5-yl)acetic acid
CID 10176709
2-(1H-imidazol-5-yl)propanoic acid;dihydrochloride
CID 67550386
methyl 2-amino-2-(1H-imidazol-5-yl)acetate
CID 20624250
3-[[carboxy(hydroxy)methyl]amino]propanoic acid
CID 87071682
1-(1H-imidazol-5-yl)ethane-1,2-diol
CID 54365092
(2S)-2-(3-cyanopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 54503753

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).