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34393-27-6 molecular structure
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(2R)-3-carbamoyl-2-({[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)propanoic acid

ChemBase ID: 169466
Molecular Formular: C10H18N2O8
Molecular Mass: 294.25852
Monoisotopic Mass: 294.10631555
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H](C(OC1)(O)CN[C@H](CC(=O)N)C(=O)O)O)O)O
Canonical SMILES:
NC(=O)C[C@H](C(=O)O)NCC1(O)OC[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C10H18N2O8/c11-6(14)1-4(9(17)18)12-3-10(19)8(16)7(15)5(13)2-20-10/h4-5,7-8,12-13,15-16,19H,1-3H2,(H2,11,14)(H,17,18)/t4-,5-,7-,8+,10?/m1/s1
InChIKey:
AOBQWGHMIKNEHI-CWOUCCJVSA-N

Cite this record

CBID:169466 http://www.chembase.cn/molecule-169466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-carbamoyl-2-({[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)propanoic acid
IUPAC Traditional name
(2R)-3-carbamoyl-2-({[(3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl}amino)propanoic acid
Synonyms
N2-(1-Deoxy-D-fructos-1-yl)-L-asparagine
(S)-1-[(3-Amino-1-carboxy-3-oxopropyl)amino]-1-deoxy-D-fructose
1-[(2-Carbamoyl-1-carboxyethyl)amino]-1-deoxy-fructose
1-Deoxy-1-L-asparagino-D-fructose
N-(1-Deoxy-D-fructosyl)-L-asparagine
Fructose-asparagine(Mixture of diastereomers)
CAS Number
34393-27-6
PubChem SID
162263598
PubChem CID
71316980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F792525 external link Add to cart
PubChem 71316980 external link
Data Source Data ID Price
TRC
F792525 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3522668  H Acceptors
H Donor LogD (pH = 5.5) -6.3007803 
LogD (pH = 7.4) -6.3881173  Log P -6.299974 
Molar Refractivity 61.229 cm3 Polarizability 25.260098 Å3
Polar Surface Area 182.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>190°C (dec.) expand Show data source
Storage Condition
Refrigerator 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 - F792525 external link
An Amadori compound having the potential to alter cellular adhesion, inhibit cancer metastasis and induce apoptosis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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