(2S)-1-[2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid dihydrate

Systemtic Name: (2S)-1-[2-[(1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid dihydrate Openeye Name: (2S)-1-[2-[(1-carboxy-3-phenyl-propyl)amino]propanoyl]pyrrolidine-2-carboxylic acid dihydrate CAS Name: (2S)-1-[2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]-1-oxopropyl]-2-pyrrolidinecarboxylic acid dihydrate IUPAC Name: (2S)-1-[2-[(1-hydroxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid dihydrate Traditional Name: (2S)-1-[2-[(1-carboxy-3-phenyl-propyl)amino]propanoyl]proline dihydrate Formula: C18H28N2O7 MolecularWeight: 384.42412

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O.O.O

Isomeric SMILES

CC(C(=O)N1CCC[C@H]1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O.O.O

InChI

InChI=1S/C18H24N2O5.2H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);2*1H2/t12?,14?,15-;;/m0../s1