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Aspartame

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C14H18N2O5 · 294.3 g/mol

IUPAC name: (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

Also called NutraSweet, Equal, E951, aspartyl-phenylalanine methyl ester

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

Names and identifiers

IUPAC name
(3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Synonyms
NutraSweet, Equal, E951
+ 12 more

aspartyl-phenylalanine methyl ester, L-alpha-Aspartyl-D-phenylalanine methyl ester, 83860AQE03, Methyl L-alpha-aspartyl-D-phenylalanate, UNII-83860AQE03, alpha-L-Aspartyl-D-phenylalanine methyl ester, D-Phenylalanine, N-L-alpha-aspartyl-, 1-methyl ester, .ALPHA.-L-ASPARTYL-D-PHENYLALANINE METHYL ESTER, RefChem:201726, (3S)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid, SCHEMBL8761655, CHEMBL2110238

Molecular formula
C14H18N2O5
Empirical formula
C14H18N2O5
Molecular weight
294.3 g/mol
Exact mass
294.12157
CAS number
22839-47-0
PubChem CID
6992065
Canonical SMILES
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Isomeric SMILES
COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11+/m0/s1
InChIKey
IAOZJIPTCAWIRG-WDEREUQCSA-N
Molfile

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

Calculated

Heavy atoms
21
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.36
H-bond donors
3
H-bond acceptors
5 computed here · PubChem 6
Rotatable bonds
7 computed here · PubChem 8
TPSA (Ų)
118.7 computed here · PubChem 119
Formal charge
0
XLogP3
-2.7 PubChem
Complexity
380 PubChem
Stereocenters
2 definedCIP: C5: R · C16: 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

  • C57.14%
  • H6.16%
  • N9.52%
  • O27.18%

Isotope pattern

100%294.12216%295.1252.3%296.127297.129

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
-0.31 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.53 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 294.31
  • log P ≤ 5 (Crippen): -0.31
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 5

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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Smolecule, J&H Chemical Co.,ltd, RR 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]SpectraBase · Linked only · 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.