78U

(betaS)-beta-methyl-L-tryptophan

Created:2016-09-12
Last modified:  2016-12-21

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count2
Bond Count31
Aromatic Bond Count10
2D diagram of 78U

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Chemical Component Summary

Name(betaS)-beta-methyl-L-tryptophan
Systematic Name (OpenEye OEToolkits)(2~{S},3~{S})-2-azanyl-3-(1~{H}-indol-3-yl)butanoic acid
FormulaC12 H14 N2 O2
Molecular Weight218.252
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(C(C(C)c2c1c(cccc1)nc2)N)=O
SMILESCACTVS3.385C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
SMILESOpenEye OEToolkits2.0.6CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
Canonical SMILESCACTVS3.385 C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1
InChIKeyInChI1.03 CZSQAYAIWDEOSA-CPCISQLKSA-N

Related Resource References

Resource NameReference
PubChem 10104793