3-[3-(aminomethyl)-2-(2-azanyl-3-sulfanyl-propanoyl)phenyl]benzoic acid

Systemtic Name: 3-[3-(aminomethyl)-2-(2-azanyl-3-sulfanyl-propanoyl)phenyl]benzoic acid Openeye Name: 3-[3-(aminomethyl)-2-(2-amino-3-sulfanyl-propanoyl)phenyl]benzoic acid CAS Name: 3-[2-(2-amino-3-mercapto-1-oxopropyl)-3-(aminomethyl)phenyl]benzoic acid IUPAC Name: 3-[3-(aminomethyl)-2-(2-amino-3-sulfanylpropanoyl)phenyl]benzoic acid Traditional Name: 3-[2-(2-amino-3-mercapto-propanoyl)-3-(aminomethyl)phenyl]benzoic acid Formula: C17H18N2O3S MolecularWeight: 330.40142

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)CN)C(=O)C(CS)N

Isomeric SMILES

C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC=C2)CN)C(=O)C(CS)N

InChI

InChI=1S/C17H18N2O3S/c18-8-12-5-2-6-13(15(12)16(20)14(19)9-23)10-3-1-4-11(7-10)17(21)22/h1-7,14,23H,8-9,18-19H2,(H,21,22)