3-[2-[(3-phenyl-2-sulfanyl-propanoyl)amino]-2H-1,5-benzothiazepin-5-yl]propanoic acid

Systemtic Name: 3-[2-[(3-phenyl-2-sulfanyl-propanoyl)amino]-2H-1,5-benzothiazepin-5-yl]propanoic acid Openeye Name: 3-[2-[(3-phenyl-2-sulfanyl-propanoyl)amino]-2H-1,5-benzothiazepin-5-yl]propanoic acid CAS Name: 3-[2-[(2-mercapto-1-oxo-3-phenylpropyl)amino]-2H-1,5-benzothiazepin-5-yl]propanoic acid IUPAC Name: 3-[2-[(3-phenyl-2-sulfanylpropanoyl)amino]-2H-1,5-benzothiazepin-5-yl]propanoic acid Traditional Name: 3-[2-[(2-mercapto-3-phenyl-propanoyl)amino]-2H-1,5-benzothiazepin-5-yl]propionic acid Formula: C21H22N2O3S2 MolecularWeight: 414.54098

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)NC2C=CN(C3=CC=CC=C3S2)CCC(=O)O)S

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)NC2C=CN(C3=CC=CC=C3S2)CCC(=O)O)S

InChI

InChI=1S/C21H22N2O3S2/c24-20(25)11-13-23-12-10-19(28-18-9-5-4-8-16(18)23)22-21(26)17(27)14-15-6-2-1-3-7-15/h1-10,12,17,19,27H,11,13-14H2,(H,22,26)(H,24,25)