3-[(4-bromanyl-1-benzothiophen-2-yl)carbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid

Systemtic Name: 3-[(4-bromanyl-1-benzothiophen-2-yl)carbonylamino]-2-(phenylmethoxycarbonylamino)propanoic acid Openeye Name: 2-(benzyloxycarbonylamino)-3-[(4-bromobenzothiophene-2-carbonyl)amino]propanoic acid CAS Name: 3-[[(4-bromo-1-benzothiophen-2-yl)-oxomethyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid IUPAC Name: 3-[(4-bromo-1-benzothiophene-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoic acid Traditional Name: 2-(benzyloxycarbonylamino)-3-[(4-bromobenzothiophene-2-carbonyl)amino]propionic acid Formula: C20H17BrN2O5S MolecularWeight: 477.32838

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CNC(=O)C2=CC3=C(S2)C=CC=C3Br)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NC(CNC(=O)C2=CC3=C(S2)C=CC=C3Br)C(=O)O

InChI

InChI=1S/C20H17BrN2O5S/c21-14-7-4-8-16-13(14)9-17(29-16)18(24)22-10-15(19(25)26)23-20(27)28-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,22,24)(H,23,27)(H,25,26)