FEJ

(2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name)

Created:2018-03-27
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count2
Bond Count46
Aromatic Bond Count6
2D diagram of FEJ

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Chemical Component Summary

Name(2S,3S)-3-hydroxy-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-4-methylpentanoic acid (non-preferred name)
Synonyms(2S,3S)-isopropylserine
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S})-4-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-pentanoic acid
FormulaC14 H21 N2 O8 P
Molecular Weight376.299
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OP(O)(=O)OCc1cnc(c(c1[C@H]=NC(C(C(C)C)O)C(O)=O)O)C
SMILESCACTVS3.385CC(C)[CH](O)[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C(C(C)C)O)C(=O)O)O
Canonical SMILESCACTVS3.385 CC(C)[C@H](O)[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]([C@H](C(C)C)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C14H21N2O8P/c1-7(2)12(17)11(14(19)20)16-5-10-9(6-24-25(21,22)23)4-15-8(3)13(10)18/h4-5,7,11-12,17-18H,6H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-5+/t11-,12-/m0/s1
InChIKeyInChI1.03 VDGFQULJGQPRGZ-BGTSGQOBSA-N