MCK

N-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine

Created: 2009-10-20
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count3
Bond Count65
Aromatic Bond Count12
2D diagram of MCK
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Chemical Component Summary

NameN-[(2,3-dihydroxyphenyl)carbonyl]-O-[(2S)-2-{[(2,3-dihydroxyphenyl)carbonyl]amino}-3-(L-seryloxy)propanoyl]-L-serine
Systematic Name (OpenEye OEToolkits)(2S)-3-[(2S)-3-[(2S)-2-azanyl-3-hydroxy-propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]propanoyl]oxy-2-[(2,3-dihydroxyphenyl)carbonylamino]propanoic acid
FormulaC23 H25 N3 O13
Molecular Weight551.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(N)CO
SMILESCACTVS3.352N[CH](CO)C(=O)OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
SMILESOpenEye OEToolkits1.7.0c1cc(c(c(c1)O)O)C(=O)NC(COC(=O)C(CO)N)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
Canonical SMILESCACTVS3.352 N[C@@H](CO)C(=O)OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(c(c(c1)O)O)C(=O)N[C@@H](COC(=O)[C@H](CO)N)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
InChIInChI1.03 InChI=1S/C23H25N3O13/c24-12(7-27)22(36)38-9-14(26-20(33)11-4-2-6-16(29)18(11)31)23(37)39-8-13(21(34)35)25-19(32)10-3-1-5-15(28)17(10)30/h1-6,12-14,27-31H,7-9,24H2,(H,25,32)(H,26,33)(H,34,35)/t12-,13-,14-/m0/s1
InChIKeyInChI1.03 AVZOYWMPRGKOPV-IHRRRGAJSA-N

Related Resource References

Resource NameReference
PubChem 46846244