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Alitame (hydrate) (Standard)

CAT: 0804-HY-108968RSize: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-108968RSize:1 Each
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Description
Alitame (hydrate) (Standard) is the analytical standard of Alitame (hydrate) . This product is intended for research and analytical applications. Alitame (hydrate) is a high-intensity sweetener formed from the amino acids L-aspartic acid and D-alanine, and an amine derived from thietane[1].
CAS Number
99016-42-9
UNSPSC
12352211
Target
Reference Standards; Taste Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/alitame-hydrate-standard.html
Smiles
OC(C[C@H](N)C(N[C@H](C)C(NC1C(C)(SC1(C)C)C)=O)=O)=O.[2.5H2O]
Molecular Formula
C14H25N3O4S.5/2H2O
Molecular Weight
376.48
References & Citations
[1]A. Das, et al. Sweeteners: Classification, Sensory and Health Effects. Encyclopedia of Food and Health, 2016, Pages 234-240.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Alitame

nonnutritive sweetener; 2000 times sweeter than sucrose; formed from aspartic acid, alanine & an amide

CAS Number99016-42-9
PubChem CID20055408
IUPAC Namebis((3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid);pentahydrate
Molecular FormulaC28H60N6O13S2
Molecular Weight752.9
Topological Polar Surface Area299
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Heavy Atom Count49
Formal Charge0
Complexity465
SMILES
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O
InChI
InChI=1S/2C14H25N3O4S.5H2O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;;;;;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;;;;;/m11...../s1
InChIKey
NUFKRGBSZPCGQB-FLBSXDLDSA-N
Chemical Structure
2D Structure
2D structure of Alitame
CAS: 99016-42-9
CID: 20055408
Formula: C28H60N6O13S2
MW: 752.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight752.9
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Exact Mass752.36597834
Monoisotopic Mass752.36597834
Topological Polar Surface Area299 Ų
Heavy Atom Count49
Formal Charge0
Complexity465
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count7
Compound Is CanonicalizedYes

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