(2S)-2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]carbonylamino]propanoic acid trihydrate

Systemtic Name: (2S)-2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidin-3-yl]carbonylamino]propanoic acid trihydrate Openeye Name: (2S)-2-acetamido-3-[[1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]propanoic acid trihydrate CAS Name: (2S)-2-acetamido-3-[[oxo-[1-[1-oxo-3-(4-piperidinyl)propyl]-3-piperidinyl]methyl]amino]propanoic acid trihydrate IUPAC Name: (2S)-2-acetamido-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid trihydrate Traditional Name: (2S)-2-acetamido-3-[[1-[3-(4-piperidyl)propanoyl]nipecotoyl]amino]propionic acid trihydrate Formula: C19H38N4O8 MolecularWeight: 450.52702

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CNC(=O)C1CCCN(C1)C(=O)CCC2CCNCC2)C(=O)O.O.O.O

Isomeric SMILES

CC(=O)N[C@@H](CNC(=O)C1CCCN(C1)C(=O)CCC2CCNCC2)C(=O)O.O.O.O

InChI

InChI=1S/C19H32N4O5.3H2O/c1-13(24)22-16(19(27)28)11-21-18(26)15-3-2-10-23(12-15)17(25)5-4-14-6-8-20-9-7-14;;;/h14-16,20H,2-12H2,1H3,(H,21,26)(H,22,24)(H,27,28);3*1H2/t15?,16-;;;/m0.../s1