(2S)-2-azanylbutanedioic acid; 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; hydrate

Systemtic Name: (2S)-2-azanylbutanedioic acid; 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; hydrate Openeye Name: (2S)-2-aminobutanedioic acid; 4-[2-(p-tolylsulfanyl)phenyl]piperidine; hydrate CAS Name: (2S)-2-aminobutanedioic acid; 4-[2-[(4-methylphenyl)thio]phenyl]piperidine; hydrate IUPAC Name: (2S)-2-aminobutanedioic acid; 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine; hydrate Traditional Name: (2S)-2-aminosuccinic acid; 4-[2-(p-tolylthio)phenyl]piperidine; hydrate Formula: C22H30N2O5S MolecularWeight: 434.549

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3.C(C(C(=O)O)N)C(=O)O.O

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3.C([C@@H](C(=O)O)N)C(=O)O.O

InChI

InChI=1S/C18H21NS.C4H7NO4.H2O/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15;5-2(4(8)9)1-3(6)7;/h2-9,15,19H,10-13H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);1H2/t;2-;/m.0./s1