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BUJ

Summary
Name:(3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate
Synonyms:(3R)-3-(palmitoylamino)-4-(trimethylammonio)butanoate
Formula:C23 H46 N2 O3
Formal charge:0
Formula weight:398.623 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R)-3-(hexadecanoylamino)-4-(trimethylammonio)butanoate
OpenEye OEToolkits1.5.0(3R)-3-(hexadecanoylamino)-4-trimethylazaniumyl-butanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]C(=O)CC(NC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCCC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI1.03InChI=1S/C23H46N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)24-21(19-23(27)28)20-25(2,3)4/h21H,5-20H2,1-4H3,(H-,24,26,27,28)/t21-/m1/s1
InChIKeyInChI1.03IUBZDMWVMKIBIS-OAQYLSRUSA-N

219869

PDB entries from 2024-05-15

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