JG3

1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline

Created:2010-09-13
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count42
Chiral Atom Count3
Bond Count43
Aromatic Bond Count6
2D diagram of JG3

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Chemical Component Summary

Name1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
Systematic Name (OpenEye OEToolkits)(1R,2S)-1-[(2S,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]pyrrolidine-2-carboxylic acid
FormulaC15 H22 N2 O3
Molecular Weight278.347
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CCC2
SMILESCACTVS3.370N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]2C(O)=O
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N
Canonical SMILESCACTVS3.370 N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(=O)O)O)N
InChIInChI1.03 InChI=1S/C15H22N2O3/c16-12(9-11-5-2-1-3-6-11)14(18)10-17-8-4-7-13(17)15(19)20/h1-3,5-6,12-14,18H,4,7-10,16H2,(H,19,20)/t12-,13-,14-/m0/s1
InChIKeyInChI1.03 NKKTYSQFSAXDJG-IHRRRGAJSA-N

Related Resource References

Resource NameReference
PubChem 137349594