CPM

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Summary

Name:S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIMINE-S-METHANE
Formula:C11 H16 N2 O2 S
Formal charge:0
Molecular weight:240.322 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-2-benzyl-3-(S-methylsulfonodiimidoyl)propanoic acid
OpenEye OEToolkits1.5.0(2S)-2-[(methylsulfonodiimidoyl)methyl]-3-phenyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(CS(=N)(=N)C)Cc1ccccc1
SMILES_CANONICALCACTVS3.341C[S](=N)(=N)C[C@@H](Cc1ccccc1)C(O)=O
SMILESCACTVS3.341C[S](=N)(=N)C[CH](Cc1ccccc1)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CS(=N)(=N)C[C@@H](Cc1ccccc1)C(=O)O
SMILESOpenEye OEToolkits1.5.0CS(=N)(=N)CC(Cc1ccccc1)C(=O)O
InChIInChI1.03InChI=1S/C11H16N2O2S/c1-16(12,13)8-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3,(H,14,15)/t10-/m1/s1
InChIKeyInChI1.03FKHYVJWYNYZPCA-SNVBAGLBSA-N
167327
PDB entries from 2020-08-05