M2W

DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE

Created: 2011-02-04
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count4
Bond Count49
Aromatic Bond Count0
2D diagram of M2W
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Chemical Component Summary

NameDELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE
Systematic Name (OpenEye OEToolkits)(2S)-2-azanyl-6-[[(2R)-1-[[(2R,3S)-3-methoxy-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
FormulaC14 H25 N3 O7 S
Molecular Weight379.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)C(OC)C)C(NC(=O)CCCC(C(=O)O)N)CS
SMILESCACTVS3.385CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.9.2CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)OC
Canonical SMILESCACTVS3.385 CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)OC
InChIInChI1.03 InChI=1S/C14H25N3O7S/c1-7(24-2)11(14(22)23)17-12(19)9(6-25)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,25H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1
InChIKeyInChI1.03 LVCFAJQOVSJZGP-FTYOSLGDSA-N

Related Resource References

Resource NameReference
PubChem 13652491