PRD_000393

N-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid

Created:2012-02-01
Last modified:  2023-09-20

PRD_000393 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1HPG.

Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count68
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-(tert-butoxycarbonyl)-L-alanyl-L-alanyl-L-prolyl-L-glutamic acid
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]pentanedioic acid
FormulaC21 H34 N4 O9
Molecular Weight486.516
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)CCC(=O)O)C1N(C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C)C)CCC1
SMILESCACTVS3.370C[CH](NC(=O)OC(C)(C)C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](CCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C21H34N4O9/c1-11(23-20(33)34-21(3,4)5)16(28)22-12(2)18(30)25-10-6-7-14(25)17(29)24-13(19(31)32)8-9-15(26)27/h11-14H,6-10H2,1-5H3,(H,22,28)(H,23,33)(H,24,29)(H,26,27)(H,31,32)/t11-,12?,13-,14+/m0/s1
InChIKeyInChI1.03 KECWTWJLBKYPDJ-FUDCBSFHSA-N

Related Resource References

Resource NameReference
PubChem 5496579