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

Systemtic Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidin-4-yl]carbonylamino]-4-methyl-pentanoate Openeye Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidine-4-carbonyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[[1-[(2S)-2-ammonio-1-oxo-3-phenylpropyl]-4-piperidinyl]-oxomethyl]amino]-4-methylpentanoate IUPAC Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[1-[(2S)-2-ammonio-3-phenyl-propanoyl]isonipecotoyl]amino]-4-methyl-valerate Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)[O-])NC(=O)C1CCN(CC1)C(=O)C(CC2=CC=CC=C2)[NH3+]

Isomeric SMILES

CC(C)C[C@@H](C(=O)[O-])NC(=O)C1CCN(CC1)C(=O)[C@H](CC2=CC=CC=C2)[NH3+]

InChI

InChI=1S/C21H31N3O4/c1-14(2)12-18(21(27)28)23-19(25)16-8-10-24(11-9-16)20(26)17(22)13-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13,22H2,1-2H3,(H,23,25)(H,27,28)/t17-,18-/m0/s1