(2S)-4-methylsulfanyl-2-[[(2S)-2-[[3,3,3-tris(fluoranyl)-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid

Systemtic Name: (2S)-4-methylsulfanyl-2-[[(2S)-2-[[3,3,3-tris(fluoranyl)-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-(benzyloxycarbonylamino)-3,3,3-trifluoro-2-methyl-propanoyl]amino]propanoyl]amino]-4-methylsulfanyl-butanoic acid CAS Name: (2S)-4-(methylthio)-2-[[(2S)-1-oxo-2-[[3,3,3-trifluoro-2-methyl-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]propyl]amino]butanoic acid IUPAC Name: (2S)-4-methylsulfanyl-2-[[(2S)-2-[[3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-(benzyloxycarbonylamino)-3,3,3-trifluoro-2-methyl-propanoyl]amino]propanoyl]amino]-4-(methylthio)butyric acid Formula: C20H26F3N3O6S MolecularWeight: 493.49715

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCSC)C(=O)O)NC(=O)C(C)(C(F)(F)F)NC(=O)OCC1=CC=CC=C1

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C(C)(C(F)(F)F)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C20H26F3N3O6S/c1-12(15(27)25-14(16(28)29)9-10-33-3)24-17(30)19(2,20(21,22)23)26-18(31)32-11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,24,30)(H,25,27)(H,26,31)(H,28,29)/t12-,14-,19?/m0/s1