SR3

(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid

Created: 2011-05-12
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count2
Bond Count36
Aromatic Bond Count0
2D diagram of SR3
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Chemical Component Summary

Name(2S,3R)-4-(2-amino-2-oxoethoxy)-3-(dihydroxy-lambda~4~-sulfanyl)-3-methyl-4-oxo-2-{[(1E)-3-oxoprop-1-en-1-yl]amino}butanoic acid
Systematic Name (OpenEye OEToolkits)(2S,3R)-4-(2-azanyl-2-oxidanylidene-ethoxy)-3-[bis(oxidanyl)-$l^{4}-sulfanyl]-3-methyl-4-oxidanylidene-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]butanoic acid
FormulaC10 H16 N2 O8 S
Molecular Weight324.308
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N\C=C\C=O)C(C(=O)OCC(=O)N)(C)S(O)O
SMILESCACTVS3.370C[C]([CH](NC=CC=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O
SMILESOpenEye OEToolkits1.7.2CC(C(C(=O)O)NC=CC=O)(C(=O)OCC(=O)N)S(O)O
Canonical SMILESCACTVS3.370 C[C@]([C@@H](N\C=C\C=O)C(O)=O)([SH](O)O)C(=O)OCC(N)=O
Canonical SMILESOpenEye OEToolkits1.7.2 C[C@@]([C@H](C(=O)O)N/C=C/C=O)(C(=O)OCC(=O)N)S(O)O
InChIInChI1.03 InChI=1S/C10H16N2O8S/c1-10(21(18)19,9(17)20-5-6(11)14)7(8(15)16)12-3-2-4-13/h2-4,7,12,18-19,21H,5H2,1H3,(H2,11,14)(H,15,16)/b3-2+/t7-,10+/m0/s1
InChIKeyInChI1.03 MGCULWRADYDHMU-SSWUGZLXSA-N