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Asparagine

Athanor · official

C4H8N2O3 · 132.12 g/mol

IUPAC name: (2S)-2,4-diamino-4-oxobutanoic acid

Also called L-asparagine

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

Names and identifiers

IUPAC name
(2S)-2,4-diamino-4-oxobutanoic acid
Synonyms
L-asparagine, Aspartamic acid, (S)-asparagine
+ 35 more

agedoite, altheine, Asparamide, Crystal VI, asparagine acid, (-)-asparagine, (S)-2,4-diamino-4-oxobutanoic acid, L-Aspartamine, alpha-aminosuccinamic acid, L-Asparagine anhydrous, 2-Aminosuccinamic acid, aspartic acid beta-amide, L-2,4-diamino-4-oxobutanoic acid, (2S)-2-amino-3-carbamoylpropanoic acid, Aspartic acid amide, L-2-aminosuccinamic acid, (2S)-2,4-diamino-4-oxobutanoic acid, Asparagine anhydrous, L-Asn, 2-aminosuccinamic acid, L-, butanoic acid, 2,4-diamino-4-oxo-, (S)-, L-Asparagin, 7NG0A2TUHQ, L-aspartic acid beta-amide, L-beta-asparagine, 5Z33R5TKO7, 2,4-diamino-4-oxobutanoic acid, (S)-, DTXSID10883220, NSC-82391, (S)-2-amino-3-carbamoylpropanoic acid, CHEBI:17196, CHEBI:22653, RefChem:5567, DTXCID901022769, 200-735-9

Molecular formula
C4H8N2O3
Empirical formula
C4H8N2O3
Molecular weight
132.12 g/mol
Exact mass
132.05349
CAS number
70-47-3
PubChem CID
6267
Canonical SMILES
C(C(C(=O)O)N)C(=O)N
Isomeric SMILES
C([C@@H](C(=O)O)N)C(=O)N
InChI
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
InChIKey
DCXYFEDJOCDNAF-REOHCLBHSA-N
Molfile

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

Physical properties

Appearance
Dry Powder[1]
Solubility in water
In water, 2.94 × 10⁴ mg/L at 25 °C[2]
log P
log Kow = -3.82[2]

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
9
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.5
H-bond donors
3
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
3
TPSA (Ų)
106.4 computed here · PubChem 106
Formal charge
0
XLogP3
-3.4 PubChem
Complexity
134 PubChem
Stereocenters
1 definedCIP: C5: 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

  • C36.36%
  • H6.10%
  • N21.20%
  • O36.33%

Isotope pattern

100%132.0545.3%133.056134.058

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
-1.73 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.63 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.52 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 132.12
  • log P ≤ 5 (Crippen): -1.73
  • 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 100% (164 of 164) of all reports.[3]

Safety data sheets on the supplier’s page: InvivoChem, DempoChem, BenchChem.

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

Data last updated 2026-10-14.