P9H

(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Created: 2020-04-19
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count3
Bond Count55
Aromatic Bond Count6
2D diagram of P9H
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Chemical Component Summary

Name(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
SynonymsGlutathionyl-cinnamaldehyde
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC19 H25 N3 O7 S
Molecular Weight439.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](CCC(=O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)[C@@H](CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-,15+/m0/s1
InChIKeyInChI1.03 OOFSDLPAAPKBNR-SOUVJXGZSA-N

Related Resource References

Resource NameReference
PubChem 154573639