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BUI

Summary
Name:(3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE
Synonyms:ST1326
(R)-N-TETRADECYLCARBAMOYL-AMINOCARNITINE
Formula:C22 H45 N3 O3
Formal charge:0
Formula weight:399.611 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R)-3-[(tetradecylcarbamoyl)amino]-4-(trimethylammonio)butanoate
OpenEye OEToolkits1.5.0(3R)-3-(tetradecylcarbamoylamino)-4-trimethylazaniumyl-butanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-]C(=O)CC(NC(=O)NCCCCCCCCCCCCCC)C[N+](C)(C)C
SMILES_CANONICALCACTVS3.341CCCCCCCCCCCCCCNC(=O)N[C@H](CC([O-])=O)C[N+](C)(C)C
SMILESCACTVS3.341CCCCCCCCCCCCCCNC(=O)N[CH](CC([O-])=O)C[N+](C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCNC(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI1.03InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1
InChIKeyInChI1.03BMZYTDRMCBZVNH-HXUWFJFHSA-N

219140

PDB entries from 2024-05-01

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