(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoate; [(3S)-2-oxidanylideneazepan-3-yl]azanium

Systemtic Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoate; [(3S)-2-oxidanylideneazepan-3-yl]azanium Openeye Name: [(3S)-2-oxoazepan-3-yl]ammonium; (2S)-3-phenyl-2-(p-tolylsulfonylamino)propanoate CAS Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate; [(3S)-2-oxo-3-azepanyl]ammonium IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate; [(3S)-2-oxoazepan-3-yl]azanium Traditional Name: [(3S)-2-ketoazepan-3-yl]ammonium; (2S)-3-phenyl-2-(tosylamino)propionate Formula: C22H29N3O5S MolecularWeight: 447.54776

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(CC2=CC=CC=C2)C(=O)[O-].C1CCNC(=O)C(C1)[NH3+]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[O-].C1CCNC(=O)[C@H](C1)[NH3+]

InChI

InChI=1S/C16H17NO4S.C6H12N2O/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13;7-5-3-1-2-4-8-6(5)9/h2-10,15,17H,11H2,1H3,(H,18,19);5H,1-4,7H2,(H,8,9)/t15-;5-/m00/s1