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Aspartame for Synthesis

CAT: 0459-012725-01Size: 5 gDry Ice: NoHazardous: No
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CAS Number
22839-47-0

Chemical Information

Aspartame

Aspartame is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a micronutrient, a xenobiotic, a sweetening agent, a nutraceutical, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an apoptosis inhibitor and an environmental contaminant. It is a methyl ester, a carboxylic acid and a dipeptide. It is functionally related to a L-aspartic acid and a methyl L-phenylalaninate. It is a tautomer of an aspartame zwitterion.

CAS Number22839-47-0
PubChem CID134601
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC14H18N2O5
Molecular Weight294.30
XLogP-2.7
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count21
Formal Charge0
Complexity380
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-QWRGUYRKSA-N
Chemical Structure
2D Structure
2D structure of Aspartame
CAS: 22839-47-0
CID: 134601
Formula: C14H18N2O5
MW: 294.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.30
XLogP3-2.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass294.12157168
Monoisotopic Mass294.12157168
Topological Polar Surface Area119 Ų
Heavy Atom Count21
Formal Charge0
Complexity380
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
B1888-5000Aspartame

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