3-[[4-ethanoylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]propanoic acid

Systemtic Name: 3-[[4-ethanoylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]propanoic acid Openeye Name: 3-[[4-acetylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]propanoic acid CAS Name: 3-[[4-(acetylthio)-2-[(4-nitrophenyl)-[[oxo-(phenethylamino)methyl]amino]methyl]-1-oxobutyl]amino]propanoic acid IUPAC Name: 3-[[4-acetylsulfanyl-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]propanoic acid Traditional Name: 3-[[4-(acetylthio)-2-[(4-nitrophenyl)-(phenethylcarbamoylamino)methyl]butanoyl]amino]propionic acid Formula: C25H30N4O7S MolecularWeight: 530.5933

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCC(C(C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)NCCC2=CC=CC=C2)C(=O)NCCC(=O)O

Isomeric SMILES

CC(=O)SCCC(C(C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)NCCC2=CC=CC=C2)C(=O)NCCC(=O)O

InChI

InChI=1S/C25H30N4O7S/c1-17(30)37-16-13-21(24(33)26-15-12-22(31)32)23(19-7-9-20(10-8-19)29(35)36)28-25(34)27-14-11-18-5-3-2-4-6-18/h2-10,21,23H,11-16H2,1H3,(H,26,33)(H,31,32)(H2,27,28,34)