R3N

(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid

Created: 2020-08-28
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count5
Bond Count38
Aromatic Bond Count0
2D diagram of R3N
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Chemical Component Summary

Name(2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid
Synonyms(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-1,3-thiazolidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2~{R},5~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-[(2~{R})-oxolan-2-yl]-2,5-dihydro-1,3-thiazole-4-carboxylic acid
FormulaC12 H17 N O6 S
Molecular Weight303.331
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](O)[CH]([CH]1S[CH]([CH]2CCCO2)C(=N1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C1N=C(C(S1)C2CCCO2)C(=O)O)C(=O)O)O
Canonical SMILESCACTVS3.385 C[C@@H](O)[C@H]([C@H]1S[C@H]([C@H]2CCCO2)C(=N1)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@H]([C@@H]1N=C([C@H](S1)[C@H]2CCCO2)C(=O)O)C(=O)O)O
InChIInChI1.03 InChI=1S/C12H17NO6S/c1-5(14)7(11(15)16)10-13-8(12(17)18)9(20-10)6-3-2-4-19-6/h5-7,9-10,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t5-,6-,7-,9-,10-/m1/s1
InChIKeyInChI1.03 SVIXNOHLIBGRQI-CTNSIQBBSA-N