4-ethylsulfanyl-2-[(3-sulfophenyl)carbonylamino]butanoic acid

Systemtic Name: 4-ethylsulfanyl-2-[(3-sulfophenyl)carbonylamino]butanoic acid Openeye Name: 4-ethylsulfanyl-2-[(3-sulfobenzoyl)amino]butanoic acid CAS Name: 4-(ethylthio)-2-[[oxo-(3-sulfophenyl)methyl]amino]butanoic acid IUPAC Name: 4-ethylsulfanyl-2-[(3-sulfobenzoyl)amino]butanoic acid Traditional Name: 4-(ethylthio)-2-[(3-sulfobenzoyl)amino]butyric acid Formula: C13H17NO6S2 MolecularWeight: 347.40718

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Descriptors Computed from Structure

Canonical SMILES:

CCSCCC(C(=O)O)NC(=O)C1=CC(=CC=C1)S(=O)(=O)O

Isomeric SMILES

CCSCCC(C(=O)O)NC(=O)C1=CC(=CC=C1)S(=O)(=O)O

InChI

InChI=1S/C13H17NO6S2/c1-2-21-7-6-11(13(16)17)14-12(15)9-4-3-5-10(8-9)22(18,19)20/h3-5,8,11H,2,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19,20)