Aspartame

C14H18N2O5 — CID 134601

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
InChIInChI=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
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
MW294.30 g/mol
LogP-2.70
Rot. Bonds8

About Aspartame

Aspartame (PubChem CID 134601) has the molecular formula C14H18N2O5 and a molecular weight of 294.30 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound NameAspartame
PubChem CID134601
Molecular FormulaC14H18N2O5
Molecular Weight294.30 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
InChIInChI=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
InChIKeyIAOZJIPTCAWIRG-QWRGUYRKSA-N
XLogP-2.70
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity380

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze Aspartame with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of Aspartame?
The IUPAC name of Aspartame (CID 134601) is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for Aspartame?
The canonical SMILES for Aspartame is COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N.
What is the InChIKey of Aspartame?
The InChIKey is IAOZJIPTCAWIRG-QWRGUYRKSA-N. The full InChI is 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.
What are the key properties of Aspartame?
Aspartame has a molecular weight of 294.30 g/mol, XLogP of -2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Aspartame is sourced from PubChem (CID 134601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).