(2R,3S)-3-oxidanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate

Systemtic Name: (2R,3S)-3-oxidanyl-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-yl]carbonyl-piperidin-4-yl]carbonylamino]butanoate Openeye Name: (2R,3S)-3-hydroxy-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate CAS Name: (2R,3S)-3-hydroxy-2-[[oxo-[1-[oxo-[(2S)-2-pyrrolidin-1-iumyl]methyl]-4-phenyl-4-piperidinyl]methyl]amino]butanoate IUPAC Name: (2R,3S)-3-hydroxy-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]butanoate Traditional Name: (2R,3S)-3-hydroxy-2-[[4-phenyl-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]isonipecotoyl]amino]butyrate Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)[O-])NC(=O)C1(CCN(CC1)C(=O)C2CCC[NH2+]2)C3=CC=CC=C3)O

Isomeric SMILES

C[C@@H]([C@H](C(=O)[O-])NC(=O)C1(CCN(CC1)C(=O)[C@@H]2CCC[NH2+]2)C3=CC=CC=C3)O

InChI

InChI=1S/C21H29N3O5/c1-14(25)17(19(27)28)23-20(29)21(15-6-3-2-4-7-15)9-12-24(13-10-21)18(26)16-8-5-11-22-16/h2-4,6-7,14,16-17,22,25H,5,8-13H2,1H3,(H,23,29)(H,27,28)/t14-,16-,17+/m0/s1