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Selenocysteine

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C3H7NO2Se · 168.06 g/mol

IUPAC name: (2R)-2-amino-3-selanylpropanoic acid

Also called the 21st amino acid

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

Names and identifiers

IUPAC name
(2R)-2-amino-3-selanylpropanoic acid
Synonyms
the 21st amino acid, 3-Selenylalanine, L Alanine, 3 selenyl
+ 30 more

Selenocysteine, DL, RefChem:924438, DTXCID501022624, (2R)-2-amino-3-selanylpropanoic acid, 0CH9049VIS, 3 Selenylalanine, 3-Selenoalanine, CHEBI:16633, CHEBI:9093, D,L-selenocysteine, DTXSID00881371, L-Alanine, 3-selenyl-, L-Selenocysteine, Selenium cysteine, (R)-2-Amino-3-hydroselenopropanoic acid, Alanine, 3-selenyl-, Se-cysteine, ZKZBPNGNEQAJSX-REOHCLBHSA-N, L-Selenocysteine98%, 3-(Hydroseleno)alanine, C3H7NO2Se, SCHEMBL38518, orb1298101, MFCD07776795, (2R)-2-amino-3-selanyl-propanoic acid, (2R)-2-Amino-3-(hydroseleno)propionic acid, C05688, G85755, F865522, Q408663

Molecular formula
C3H7NO2Se
Empirical formula
C3H7NO2Se
Molecular weight
168.06 g/mol
Exact mass
168.96420
CAS number
10236-58-5
PubChem CID
25076
Canonical SMILES
C(C(C(=O)O)N)[SeH]
Isomeric SMILES
C([C@@H](C(=O)O)N)[SeH]
InChI
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey
ZKZBPNGNEQAJSX-REOHCLBHSA-N
Molfile

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

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.67
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2
TPSA (Ų)
63.3
Formal charge
0
Complexity
75 PubChem
Stereocenters
1 definedCIP: C3: R
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

  • C21.44%
  • H4.20%
  • N8.33%
  • O19.04%
  • Se46.98%

Isotope pattern

1.8%162.97019%164.96716%165.96848%166.9651.9%167.968100%168.9643.8%169.96718%170.964171.967

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
-1.28 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.06 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.3 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 168.05
  • log P ≤ 5 (Crippen): -1.28
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

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: 38 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), Fluorochem, Accel Scientific.

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

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. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.