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COCONUT Compound

D-alanine

CNP0313085.2 · C3H7NO2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NameD-alanine
IUPAC Name(2~{R})-2-aminopropanoic acid
COCONUT IDCNP0313085.2
CAS338-69-2, 26701-36-0
InChIKeyQNAYBMKLOCPYGJ-UWTATZPHSA-N
InChIInChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
SMILESC[C@@H](N)C(=O)O

Properties

Molecular FormulaC3H7NO2
Molecular Weight89.09
Exact Mass89.04768
Log P (ALogP)-0.58
TPSA63.32
H-Bond Donors / Acceptors2 / 2
Rotatable Bonds1
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.45
NP-likeness0.38

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

Daucus carota as “Daucus carota” in COCONUT
Gloriosa superba as “Gloriosa superba” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT

References (61)

  1. 10.1002/JPS.3030350906
  2. 10.1002/nbm.1233
  3. 10.1007/BF00574236
  4. 10.1007/BF00575075
  5. 10.1007/BF00576124
  6. 10.1007/BF00600846
  7. 10.1007/BF00607552
  8. 10.1007/BF00633415
  9. 10.1007/BF02666050
  10. 10.1007/S002840010136
  11. 10.1007/S11306-016-1051-4
  12. 10.1007/s002840010136
  13. 10.1016/0008-6215(84)85339-2
  14. 10.1016/0021-9673(94)00777-2
  15. 10.1016/0031-9422(71)85055-0
  16. 10.1016/0041-0101(89)90038-X
  17. 10.1016/0305-1978(86)90092-X
  18. 10.1016/0378-8741(94)90005-1
  19. 10.1016/0378-8741(96)01416-X
  20. 10.1016/S0021-9673(01)97854-9
  21. 10.1016/S0031-9422(00)80544-0
  22. 10.1016/S0031-9422(00)83857-1
  23. 10.1016/S0031-9422(00)85399-6
  24. 10.1016/S0031-9422(00)86537-1
  25. 10.1016/S0031-9422(00)90576-4
  26. 10.1016/S0731-7085(98)00094-6
  27. 10.1016/s0031-9422(00)98674-6
  28. 10.1021/JF00011A007
  29. 10.1021/JF00017A016
  30. 10.1021/JF00093A051
  31. 10.1021/JF00102A014
  32. 10.1021/JF60189A002
  33. 10.1021/JF60199A047
  34. 10.1021/JF60200A008
  35. 10.1021/JF60216A022
  36. 10.1021/NP50008A001
  37. 10.1021/NP50028A028
  38. 10.1021/NP50075A009
  39. 10.1021/NP50078A017
  40. 10.1034/J.1399-3054.1990.790104.X

Showing 40 of 61. See all references on COCONUT.

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.