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Homoserine

Athanor · official

C4H9NO3 · 119.12 g/mol

IUPAC name: (2S)-2-amino-4-hydroxybutanoic acid

Amino acids
Open in Athanor
The structure of Homoserine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(2S)-2-amino-4-hydroxybutanoic acid
Synonyms
L-homoserine, (2S)-2-amino-4-hydroxybutanoic acid, 2-Amino-4-hydroxybutyric acid
+ 34 more

6KA95X0IVO, DTXSID5075159, CHEBI:15699, 2-amino-4-hydroxybutanoate, NSC-206251, (2S)-2-azaniumyl-4-hydroxybutanoate, CHEBI:30653, Homoserine L-, L Isomer OF homoserine, RefChem:924416, DTXCID1036046, 211-590-6, 932-027-7, 2-Amino-4-hydroxybutanoic acid, h-hoser-oh, (s)-2-amino-4-hydroxybutanoic acid, (S)-2-Amino-4-hydroxybutyric acid, MFCD00063090, (s)-homoserine, Homoserine (VAN), (2S)-2-ammonio-4-hydroxybutanoate, NSC 206251, Butyric acid, 2-amino-4-hydroxy-, L-, Butanoic acid, 2-amino-4-hydroxy-, (S)-, CS-W002292, EN300-75344, 09EC5004-E0F7-4325-B392-59A264DAF51F, UNII-6KA95X0IVO, Isothreonine, 2-amino-4-hydroxybutyrate, s3118, h-hse-oh, HSE, EINECS 211-590-6

Molecular formula
C4H9NO3
Empirical formula
C4H9NO3
Molecular weight
119.12 g/mol
Exact mass
119.05824
CAS number
672-15-1
PubChem CID
12647
Canonical SMILES
C(CO)C(C(=O)O)N
Isomeric SMILES
C(CO)[C@@H](C(=O)O)N
InChI
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKey
UKAUYVFTDYCKQA-VKHMYHEASA-N
Molfile

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

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
3
TPSA (Ų)
83.5 computed here · PubChem 83.6
Formal charge
0
XLogP3
-4.4 PubChem
Complexity
83 PubChem
Stereocenters
1 definedCIP: 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)
0.39 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.66 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

Warning

Most widely reported: 2 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation
  • H319Causes serious eye irritation
  • H335May cause respiratory irritation

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Safety data sheets on the supplier’s page: Quality Control Solutions (QCS Standards), AKos Consulting & Solutions, Mcule.

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · 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.