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

Systemtic Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidin-4-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenyl-propanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[1-[(2S)-2-ammonio-1-oxo-3-phenylpropyl]-4-piperidinyl]-oxomethyl]amino]-4-(methylthio)butanoate IUPAC Name: (2S)-2-[[1-[(2S)-2-azaniumyl-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[1-[(2S)-2-ammonio-3-phenyl-propanoyl]isonipecotoyl]amino]-4-(methylthio)butyrate Formula: C20H29N3O4S MolecularWeight: 407.52696

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1