CE2

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Summary

Name:3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL)-L-ALANINATE
Synonyms:(S)-ATPA
(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYL-ISOXAZOL-4-YL)PROPIONIC ACID
Formula:C10 H15 N2 O4
Formal charge:-1
Molecular weight:227.237 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-ammonio-3-(5-tert-butyl-3-oxidoisoxazol-4-yl)propanoate
OpenEye OEToolkits1.5.0(2S)-2-azaniumyl-3-(5-tert-butyl-3-oxido-1,2-oxazol-4-yl)propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]c1noc(c1CC(C([O-])=O)[NH3+])C(C)(C)C
SMILES_CANONICALCACTVS3.341CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O
SMILESCACTVS3.341CC(C)(C)c1onc([O-])c1C[CH]([NH3+])C([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)(C)c1c(c(no1)[O-])C[C@@H](C(=O)[O-])[NH3+]
SMILESOpenEye OEToolkits1.5.0CC(C)(C)c1c(c(no1)[O-])CC(C(=O)[O-])[NH3+]
InChIInChI1.03InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1
InChIKeyInChI1.03PIXJURSCCVBKRF-LURJTMIESA-M
167518
PDB entries from 2020-08-12