(2S)-4-methylsulfanyl-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamoylamino]butanoate

Systemtic Name: (2S)-4-methylsulfanyl-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamoylamino]butanoate Openeye Name: (2S)-4-methylsulfanyl-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamoylamino]butanoate CAS Name: (2S)-4-(methylthio)-2-[[[4-(4-morpholin-4-iumylmethyl)anilino]-oxomethyl]amino]butanoate IUPAC Name: (2S)-4-methylsulfanyl-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamoylamino]butanoate Traditional Name: (2S)-4-(methylthio)-2-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamoylamino]butyrate Formula: C17H25N3O4S MolecularWeight: 367.4631

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)[O-])NC(=O)NC1=CC=C(C=C1)C[NH+]2CCOCC2

Isomeric SMILES

CSCC[C@@H](C(=O)[O-])NC(=O)NC1=CC=C(C=C1)C[NH+]2CCOCC2

InChI

InChI=1S/C17H25N3O4S/c1-25-11-6-15(16(21)22)19-17(23)18-14-4-2-13(3-5-14)12-20-7-9-24-10-8-20/h2-5,15H,6-12H2,1H3,(H,21,22)(H2,18,19,23)/t15-/m0/s1