(2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidin-4-yl]carbonylamino]pentanedioate

Systemtic Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidin-4-yl]carbonylamino]pentanedioate Openeye Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidine-4-carbonyl]amino]pentanedioate CAS Name: (2S)-2-[[[1-[(2S)-2-ammonio-1-oxo-3-phenylpropyl]-4-piperidinyl]-oxomethyl]amino]pentanedioate IUPAC Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanedioate Traditional Name: (2S)-2-[[1-[(2S)-2-ammonio-3-phenyl-propanoyl]isonipecotoyl]amino]glutarate Formula: C20H26N3O6- MolecularWeight: 404.43694

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NC(CCC(=O)[O-])C(=O)[O-])C(=O)C(CC2=CC=CC=C2)[NH3+]

Isomeric SMILES

C1CN(CCC1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[C@H](CC2=CC=CC=C2)[NH3+]

InChI

InChI=1S/C20H27N3O6/c21-15(12-13-4-2-1-3-5-13)19(27)23-10-8-14(9-11-23)18(26)22-16(20(28)29)6-7-17(24)25/h1-5,14-16H,6-12,21H2,(H,22,26)(H,24,25)(H,28,29)/p-1/t15-,16-/m0/s1