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1356841-28-5 molecular structure
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(3S)-3-amino-3-{[(2S)-1-(2H3)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

ChemBase ID: 160845
Molecular Formular: C14H18N2O5
Molecular Mass: 294.30312
Monoisotopic Mass: 294.12157169
SMILES and InChIs

SMILES:
C([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)N)C(=O)O
Canonical SMILES:
COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1
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

Cite this record

CBID:160845 http://www.chembase.cn/molecule-160845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-{[(2S)-1-(2H3)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-{[(2S)-1-(2H3)methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
Synonyms
L-α-Aspartyl-L-phenylalanine 2-(Methyl-d3) Ester
Canderel-d3
Dipeptide-d3 Sweetener
E 951
Equal-d3
Finn-d3
L-Aspartame-d3
NutraSweet-d3
Pal Sweet-d3
Palsweet Diet-d3
Sweet Dipeptide-d3
Zero-Cal-d3
α-Aspartame-d3
α-L-Aspartyl-L-phenylalanine (Methyl-d3) Ester
α-Sweet-d3
Aspartame-d3
CAS Number
1356841-28-5
PubChem SID
162254980
PubChem CID
46780483

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A790017 external link Add to cart
PubChem 46780483 external link
Data Source Data ID Price
TRC
A790017 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780483 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.525723  H Acceptors
H Donor LogD (pH = 5.5) -2.2199712 
LogD (pH = 7.4) -2.2454615  Log P -2.2182105 
Molar Refractivity 73.2182 cm3 Polarizability 29.14675 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
217-219°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A790017 external link
A labelled dipeptide ester about 160 times sweeter than sucrose in aqueous solution. A non-nutritive sweetener.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cloninger, B., et al.: Science, 170, 81 (1970)
  • • Oppermann, et al.: J. Nutr., 103, 1454 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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