(2-azanyl-1-phenyl-ethyl) 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoate hydrochloride

Systemtic Name: (2-azanyl-1-phenyl-ethyl) 3-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]benzoate hydrochloride Openeye Name: (2-amino-1-phenyl-ethyl) 3-[(2-benzyl-3-sulfanyl-propanoyl)amino]benzoate hydrochloride CAS Name: 3-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]benzoic acid (2-amino-1-phenylethyl) ester hydrochloride IUPAC Name: (2-amino-1-phenylethyl) 3-[(2-benzyl-3-sulfanylpropanoyl)amino]benzoate hydrochloride Traditional Name: 3-[(2-benzyl-3-mercapto-propanoyl)amino]benzoic acid (2-amino-1-phenyl-ethyl) ester hydrochloride Formula: C25H27ClN2O3S MolecularWeight: 471.01148

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC=CC(=C2)C(=O)OC(CN)C3=CC=CC=C3.Cl

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NC2=CC=CC(=C2)C(=O)OC(CN)C3=CC=CC=C3.Cl

InChI

InChI=1S/C25H26N2O3S.ClH/c26-16-23(19-10-5-2-6-11-19)30-25(29)20-12-7-13-22(15-20)27-24(28)21(17-31)14-18-8-3-1-4-9-18;/h1-13,15,21,23,31H,14,16-17,26H2,(H,27,28);1H