(2S)-2-[[(1S)-2-tert-butylsulfanyl-1-(4-methoxyphenyl)ethyl]-[2,2,2-tris(chloranyl)ethoxycarbonyl]amino]-3-phenylmethoxy-propanoic acid

Systemtic Name: (2S)-2-[[(1S)-2-tert-butylsulfanyl-1-(4-methoxyphenyl)ethyl]-[2,2,2-tris(chloranyl)ethoxycarbonyl]amino]-3-phenylmethoxy-propanoic acid Openeye Name: (2S)-3-benzyloxy-2-[[(1S)-2-tert-butylsulfanyl-1-(4-methoxyphenyl)ethyl]-(2,2,2-trichloroethoxycarbonyl)amino]propanoic acid CAS Name: (2S)-2-[[(1S)-2-(tert-butylthio)-1-(4-methoxyphenyl)ethyl]-[oxo(2,2,2-trichloroethoxy)methyl]amino]-3-phenylmethoxypropanoic acid IUPAC Name: (2S)-2-[[(1S)-2-tert-butylsulfanyl-1-(4-methoxyphenyl)ethyl]-(2,2,2-trichloroethoxycarbonyl)amino]-3-phenylmethoxypropanoic acid Traditional Name: (2S)-3-benzoxy-2-[[(1S)-2-(tert-butylthio)-1-(4-methoxyphenyl)ethyl]-(2,2,2-trichloroethoxycarbonyl)amino]propionic acid Formula: C26H32Cl3NO6S MolecularWeight: 592.95938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)SCC(C1=CC=C(C=C1)OC)N(C(COCC2=CC=CC=C2)C(=O)O)C(=O)OCC(Cl)(Cl)Cl

Isomeric SMILES

CC(C)(C)SC[C@H](C1=CC=C(C=C1)OC)N([C@@H](COCC2=CC=CC=C2)C(=O)O)C(=O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C26H32Cl3NO6S/c1-25(2,3)37-16-22(19-10-12-20(34-4)13-11-19)30(24(33)36-17-26(27,28)29)21(23(31)32)15-35-14-18-8-6-5-7-9-18/h5-13,21-22H,14-17H2,1-4H3,(H,31,32)/t21-,22+/m0/s1