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Aspartame acesulfame

CAT: 0013-GTR19195769-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195769-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Aspartame acesulfame
CAS Number
106372-55-8
Smiles
[C@@H] (CC1=CC=CC=C1) (NC ([C@H] (CC (O) =O) N) =O) C (OC) =O.O=S1 (=O) NC (=O) C=C (C) O1
Molecular Formula
C18H23N3O9S
Molecular Weight
457.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aspartame Acesulfame
CAS Number106372-55-8
PubChem CID25130065
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;6-methyl-2,2-dioxooxathiazin-4-one
Molecular FormulaC18H23N3O9S
Molecular Weight457.5
Topological Polar Surface Area200
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity662
SMILES
CC1=CC(=O)NS(=O)(=O)O1.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C14H18N2O5.C4H5NO4S/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-3-2-4(6)5-10(7,8)9-3/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);2H,1H3,(H,5,6)/t10-,11-;/m0./s1
InChIKey
KVHQNWGLVVERFR-ACMTZBLWSA-N
Chemical Structure
2D Structure
2D structure of Aspartame Acesulfame
CAS: 106372-55-8
CID: 25130065
Formula: C18H23N3O9S
MW: 457.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass457.11550049
Monoisotopic Mass457.11550049
Topological Polar Surface Area200 Ų
Heavy Atom Count31
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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