(2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid; 1-isothiocyanato-4-methylsulfinyl-butane

Systemtic Name: (2S)-2-azanyl-3-[3,4-bis(oxidanyl)phenyl]propanoic acid; 1-isothiocyanato-4-methylsulfinyl-butane Openeye Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; 1-isothiocyanato-4-methylsulfinyl-butane CAS Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; 1-isothiocyanato-4-methylsulfinylbutane IUPAC Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid; 1-isothiocyanato-4-methylsulfinylbutane Traditional Name: (2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid; 1-isothiocyanato-4-methylsulfinyl-butane Formula: C15H22N2O5S2 MolecularWeight: 374.47558

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)CCCCN=C=S.C1=CC(=C(C=C1CC(C(=O)O)N)O)O

Isomeric SMILES

CS(=O)CCCCN=C=S.C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C9H11NO4.C6H11NOS2/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-10(8)5-3-2-4-7-6-9/h1-2,4,6,11-12H,3,10H2,(H,13,14);2-5H2,1H3/t6-;/m0./s1