ACB

3-METHYL-BETA-D-ASPARTIC ACID

Created:1999-07-08
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count19
Chiral Atom Count2
Bond Count18
Aromatic Bond Count0
2D diagram of ACB

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Chemical Component Summary

Name3-METHYL-BETA-D-ASPARTIC ACID
Synonyms(3S)-3-methyl-D-aspartic acid; D-METHYL ASPARTIC ACID
Systematic Name (OpenEye OEToolkits)(2R,3S)-2-azanyl-3-methyl-butanedioic acid
FormulaC5 H9 N O4
Molecular Weight147.129
TypeD-BETA-PEPTIDE, C-GAMMA LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(N)C(C(=O)O)C
SMILESCACTVS3.370C[CH]([CH](N)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.2CC(C(C(=O)O)N)C(=O)O
Canonical SMILESCACTVS3.370 C[C@@H]([C@@H](N)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 C[C@@H]([C@H](C(=O)O)N)C(=O)O
InChIInChI1.03 InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1
InChIKeyInChI1.03 LXRUAYBIUSUULX-STHAYSLISA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB04313 
Name(3S)-3-methyl-D-aspartic acid
Groups
  • experimental
  • investigational
Synonyms
  • (3S)-3-methyl-D-aspartic acid
  • D-methyl aspartic acid
  • 3-methyl-beta-D-aspartic acid
CAS number121570-10-3

Related Resource References

Resource NameReference
PubChem 5287600