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COCONUT Compound

(S)-2-methylbutanoic acid

CNP0187792.2 · C5H10O2 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name(S)-2-methylbutanoic acid
IUPAC Name(2~{S})-2-methylbutanoic acid
COCONUT IDCNP0187792.2
CAS1730-91-2
InChIKeyWLAMNBDJUVNPJU-BYPYZUCNSA-N
InChIInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
SMILESCC[C@H](C)C(=O)O

Properties

Molecular FormulaC5H10O2
Molecular Weight102.13
Exact Mass102.06808
Log P (ALogP)1.12
TPSA37.30
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds2
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.57
NP-likeness1.06

Classification

NP PathwayFatty acids
NP SuperclassFatty Acids and Conjugates
NP ClassBranched fatty acids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassFatty Acyls
Chemical SubclassFatty acids and conjugates

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana tabacum” in COCONUT

References (14)

  1. 10.1007/S11306-015-0840-5
  2. 10.1007/S11418-007-0221-0
  3. 10.1007/s11418-008-0309-1
  4. 10.1016/J.CHROMA.2004.03.057
  5. 10.1016/J.IJFOODMICRO.2013.03.002
  6. 10.1016/j.ab.2009.06.036
  7. 10.1016/j.talanta.2011.12.041
  8. 10.1016/s0031-9422(97)00990-4
  9. 10.1021/ACS.JAFC.9B05174
  10. 10.1021/JF0402633
  11. 10.1021/np980506j
  12. 10.1248/CPB.36.627
  13. 10.1271/BBB.70.958
  14. 10.3109/08958378.2013.878005

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.