CML

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Summary

Name:(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
Formula:C7 H11 N O6 S
Formal charge:0
Molecular weight:237.23 Da
Component type:L-PEPTIDE LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
OpenEye OEToolkits1.5.0(2S)-2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylbutanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N)CSC(C(=O)O)CC(=O)O
SMILES_CANONICALCACTVS3.341N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O
SMILESCACTVS3.341N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C([C@@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O
SMILESOpenEye OEToolkits1.5.0C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
InChIInChI1.03InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyInChI1.03XPKKFTKCRVIDAG-IMJSIDKUSA-N