V20

N6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE

Created: 2007-09-04
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count3
Bond Count45
Aromatic Bond Count0
2D diagram of V20
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Chemical Component Summary

NameN6^-[(1R)-2-[(1S)-1-CARBOXY-2-(METHYLSULFANYL)ETHOXY]-2-OXO-1-(SULFANYLMETHYL)ETHYL]-6-OXO-L-LYSINE
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-6-[[(2R)-1-[(2S)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]oxy-1-oxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid
FormulaC13 H22 N2 O7 S2
Molecular Weight382.453
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(OC(=O)C(NC(=O)CCCC(C(=O)O)N)CS)CSC
SMILESCACTVS3.341CSC[CH](OC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0CSCC(C(=O)O)OC(=O)C(CS)NC(=O)CCCC(C(=O)O)N
Canonical SMILESCACTVS3.341 CSC[C@@H](OC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CSC[C@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C13H22N2O7S2/c1-24-6-9(12(19)20)22-13(21)8(5-23)15-10(16)4-2-3-7(14)11(17)18/h7-9,23H,2-6,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8-,9+/m0/s1
InChIKeyInChI1.03 ZBJXRZZOCYDPEK-XHNCKOQMSA-N

Related Resource References

Resource NameReference
PubChem 24860525