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2-(3-oxobutanoylamino)butanedioic Acid (HCID 4574757)|Huagongshe
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Compound
2-(3-oxobutanoylamino)butanedioic Acid
HCID
4574757
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
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Basic information
Standard SMILES
CC(=O)CC(=O)NC(CC(=O)O)C(=O)O
InChIKey
ADJUEENSUYNAPD-UHFFFAOYSA-N
Molecular formula
C8H11NO6
Average molar mass
217.18 g/mol
Monoisotopic mass
217.05863707
Names & identifiers
Preferred name
2-(3-oxobutanoylamino)butanedioic Acid
IUPAC
2-(3-oxobutanoylamino)butanedioic acid
Names & synonyms
2-(3-oxobutanoylamino)butanedioic Acid
SCHEMBL71055
AKOS024374491
ST51014107
Database identifiers
PubChem CID
4574757
Properties
Computed structural properties
XLogP
-1.5
Topological polar surface area
121 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
6
Rotatable bonds
6
Heavy atoms
15
Formal charge
0
Complexity
298
Show all 8
Show all 8 / 8
Related reactions
9 records
New reaction record
All
As reactant
As product
As reagent
As catalyst
As solvent
HRID
116237
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID
291217
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID
675857
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (3/10)
HRID
809634
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
818918
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
1211400
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
1223147
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (5/10)
HRID
1569683
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
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