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COCONUT Compound

beta-alanine

CNP0226336.0 · C3H7NO2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Namebeta-alanine
IUPAC Name3-aminopropanoic acid
COCONUT IDCNP0226336.0
CAS107-95-9, 87867-95-6, 25513-34-2
InChIKeyUCMIRNVEIXFBKS-UHFFFAOYSA-N
InChIInChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
SMILESNCCC(=O)O

Properties

Molecular FormulaC3H7NO2
Molecular Weight89.09
Exact Mass89.04768
Log P (ALogP)-0.58
TPSA63.32
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.48
NP-likeness0.66

Classification

NP PathwayAmino acids and Peptides
NP SuperclassSmall peptides
NP ClassAminoacids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (38)

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  25. 10.1055/S-2006-958002
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  28. 10.1094/MPMI-19-0998
  29. 10.1111/J.1365-2621.1985.TB10514.X
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  32. 10.1186/1471-2164-13-36
  33. 10.1249/MSS.0B013E3181C74E38
  34. 10.1371/JOURNAL.PONE.0206641
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  36. 10.3389/FMOLB.2018.00096
  37. 10.3724/SP.J.1123.2014.08008
  38. 10.7164/antibiotics.38.904

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.