BDH

L-BETA-ASPARTYLHISTIDINE

Created:2005-02-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count2
Bond Count33
Aromatic Bond Count5
2D diagram of BDH

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Chemical Component Summary

NameL-BETA-ASPARTYLHISTIDINE
Systematic Name (OpenEye OEToolkits)(2S)-2-amino-4-[[(2S)-1-hydroxy-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid
FormulaC10 H14 N4 O5
Molecular Weight270.242
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(N)CC(=O)NC(C(=O)O)Cc1cncn1
SMILESCACTVS3.341N[CH](CC(=O)N[CH](Cc1[nH]cnc1)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.5.0c1c([nH]cn1)CC(C(=O)O)NC(=O)CC(C(=O)O)N
Canonical SMILESCACTVS3.341 N[C@@H](CC(=O)N[C@@H](Cc1[nH]cnc1)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c([nH]cn1)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C10H14N4O5/c11-6(9(16)17)2-8(15)14-7(10(18)19)1-5-3-12-4-13-5/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7-/m0/s1
InChIKeyInChI1.03 KABYBYFUSGXITA-BQBZGAKWSA-N

Related Resource References

Resource NameReference
PubChem 5287751