N-ACETYL-DL-ASPARTIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key OTCCIMWXFLJLIA-UHFFFAOYSA-N
Smiles CC(=O)NC(CC(O)=O)C(O)=O;[K+].[K+].CC(=O)NC(CC([O-])=O)C([O-])=O
InChI
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1O5
Molecular Weight 175.05
AlogP -0.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 107.19
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2545-40-6
NORMAN SUSDAT
CONTENTS