(2S)-2-(3-phenylpropanoylamino)-3-[4-(quinolin-4-ylcarbonylamino)phenyl]propanoic acid

Systemtic Name: (2S)-2-(3-phenylpropanoylamino)-3-[4-(quinolin-4-ylcarbonylamino)phenyl]propanoic acid Openeye Name: (2S)-2-(3-phenylpropanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid CAS Name: (2S)-2-[(1-oxo-3-phenylpropyl)amino]-3-[4-[[oxo(4-quinolinyl)methyl]amino]phenyl]propanoic acid IUPAC Name: (2S)-2-(3-phenylpropanoylamino)-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid Traditional Name: (2S)-3-[4-(cinchoninoylamino)phenyl]-2-(hydrocinnamoylamino)propionic acid Formula: C28H25N3O4 MolecularWeight: 467.5158

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCC(=O)NC(CC2=CC=C(C=C2)NC(=O)C3=CC=NC4=CC=CC=C34)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=C(C=C2)NC(=O)C3=CC=NC4=CC=CC=C34)C(=O)O

InChI

InChI=1S/C28H25N3O4/c32-26(15-12-19-6-2-1-3-7-19)31-25(28(34)35)18-20-10-13-21(14-11-20)30-27(33)23-16-17-29-24-9-5-4-8-22(23)24/h1-11,13-14,16-17,25H,12,15,18H2,(H,30,33)(H,31,32)(H,34,35)/t25-/m0/s1