(2S)-2-[[1-[(2S,3R)-2-azaniumyl-3-methyl-pentanoyl]piperidin-4-yl]carbonylamino]-3-phenyl-propanoate

Systemtic Name: (2S)-2-[[1-[(2S,3R)-2-azaniumyl-3-methyl-pentanoyl]piperidin-4-yl]carbonylamino]-3-phenyl-propanoate Openeye Name: (2S)-2-[[1-[(2S,3R)-2-azaniumyl-3-methyl-pentanoyl]piperidine-4-carbonyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[[1-[(2S,3R)-2-ammonio-3-methyl-1-oxopentyl]-4-piperidinyl]-oxomethyl]amino]-3-phenylpropanoate IUPAC Name: (2S)-2-[[1-[(2S,3R)-2-azaniumyl-3-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[1-[(2S,3R)-2-ammonio-3-methyl-pentanoyl]isonipecotoyl]amino]-3-phenyl-propionate Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)[O-])[NH3+]

Isomeric SMILES

CC[C@@H](C)[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[O-])[NH3+]

InChI

InChI=1S/C21H31N3O4/c1-3-14(2)18(22)20(26)24-11-9-16(10-12-24)19(25)23-17(21(27)28)13-15-7-5-4-6-8-15/h4-8,14,16-18H,3,9-13,22H2,1-2H3,(H,23,25)(H,27,28)/t14-,17+,18+/m1/s1