ASB

ASPARTIC ACID-4-CARBOXYMETHYL ESTER

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

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Chemical Details

Formal Charge0
Atom Count22
Chiral Atom Count1
Bond Count21
Aromatic Bond Count0
2D diagram of ASB
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Chemical Component Summary

NameASPARTIC ACID-4-CARBOXYMETHYL ESTER
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-4-(carboxymethyloxy)-4-oxo-butanoic acid
FormulaC6 H9 N O6
Molecular Weight191.139
TypeL-PEPTIDE LINKING

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OCC(=O)O)CC(C(=O)O)N
SMILESCACTVS3.341N[CH](CC(=O)OCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0C(C(C(=O)O)N)C(=O)OCC(=O)O
Canonical SMILESCACTVS3.341 N[C@@H](CC(=O)OCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 C([C@@H](C(=O)O)N)C(=O)OCC(=O)O
InChIInChI1.03 InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
InChIKeyInChI1.03 VYJCBTPDYBSANG-VKHMYHEASA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB03522 
NameAspartic Acid-4-Carboxymethyl Ester
Groups experimental
SynonymsAspartic Acid-4-Carboxymethyl Ester

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
(S)-2-haloacid dehalogenaseMIKAVVFDAYGTLFDVQSVADATERAYPGRGEYITQVWRQKQLEYSWLRA...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 17753844