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Threonine

Athanor · official

C4H9NO3 · 119.12 g/mol

IUPAC name: (2S,3R)-2-amino-3-hydroxybutanoic acid

Also called L-threonine

Amino acids
Open in Athanor
The structure of Threonine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(2S,3R)-2-amino-3-hydroxybutanoic acid
Synonyms
L-threonine, (2S,3R)-2-amino-3-hydroxybutanoic acid, Threonin
+ 35 more

L-(-)-Threonine, (S)-Threonine, 2-amino-3-hydroxybutyric acid, Treonina, (2S,3R)-2-Amino-3-hydroxybutyric acid, Threoninum, L-Threonin, L-thr, DTXSID2046412, (2S)-threonine, L-2-Amino-3-hydroxybutyric acid, (2S,3R)-(-)-Threonine, L-alpha-Amino-beta-hydroxybutyric acid, FEMA NO. 4710, NSC-16589, NSC-46701, 2ZD004190S, DTXCID0026412, CHEBI:16857, (R-(R*,S*))-2-Amino-3-hydroxybutanoic acid, [R-(R*,S*)]-2-Amino-3-hydroxybutanoic acid, l threonine, L-Threonine High, L-Threonine 7425, RefChem:9314, L-Threonine High 7426, CHEBI:26986, 200-774-1, (2S,3R)-2-azaniumyl-3-hydroxybutanoate, H-Thr-OH, Threonine, L-, Threonine (VAN), Threoninum [Latin], Treonina [Spanish], Threonine [USAN:INN]

Molecular formula
C4H9NO3
Empirical formula
C4H9NO3
Molecular weight
119.12 g/mol
Exact mass
119.05824
CAS number
72-19-5
PubChem CID
6288
Canonical SMILES
CC(C(C(=O)O)N)O
Isomeric SMILES
C[C@H]([C@@H](C(=O)O)N)O
InChI
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1
InChIKey
AYFVYJQAPQTCCC-GBXIJSLDSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity
Appearance
Colorless crystals[1]
Melting point
MP: 228-229 °C with decomposition (dl-threonine)[1]
3 values

Only one source reports it.

ValueAs writtenSource
228 to 229 °CshownMP: 228-229 °C with decomposition (dl-threonine)[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1241
255 to 275 °C255-275 °C with decomposition (l(-)-threonine) (naturally occurring)[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1241
250 to 252 °C250-252 °C (dl-allo-threonine)[1] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1241
Solubility in water
In water, 9.70 × 10⁴ mg/L at 25 °C[1]
log P
log Kow = -2.94[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
2
TPSA (Ų)
83.5 computed here · PubChem 83.6
Formal charge
0
XLogP3
-2.9 PubChem
Complexity
93 PubChem
Stereocenters
2 definedCIP: C2: R · C4: S
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C40.33%
  • H7.62%
  • N11.76%
  • O40.29%

Isotope pattern

100%119.0584.9%120.061121.063

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-1.22 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.32 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 119.12
  • log P ≤ 5 (Crippen): -1.22
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

This chemical does not meet GHS hazard criteria for 99.6% (245 of 246) of all reports.[2]

Safety data sheets on the supplier’s page: Angene Chemical, Mcule, Aladdin Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.