(3S)-3-azanylazepan-2-one; (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoic acid

Systemtic Name: (3S)-3-azanylazepan-2-one; (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoic acid Openeye Name: (3S)-3-aminoazepan-2-one; (2S)-3-phenyl-2-(p-tolylsulfonylamino)propanoic acid CAS Name: (3S)-3-amino-2-azepanone; (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid IUPAC Name: (3S)-3-aminoazepan-2-one; (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid Traditional Name: (3S)-3-aminoazepan-2-one; (2S)-3-phenyl-2-(tosylamino)propionic acid 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)N

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)N

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