methyl (2S)-2-[[5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-2-phenyl-phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[5-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-2-phenyl-benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[5-[[(2R)-2-amino-3-mercaptopropyl]amino]-2-phenylphenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[5-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[5-[[(2R)-2-amino-3-mercapto-propyl]amino]-2-phenyl-benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C22H29N3O3S2 MolecularWeight: 447.61396

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=C(C=CC(=C1)NCC(CS)N)C2=CC=CC=C2

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=C(C=CC(=C1)NC[C@H](CS)N)C2=CC=CC=C2

InChI

InChI=1S/C22H29N3O3S2/c1-28-22(27)20(10-11-30-2)25-21(26)19-12-17(24-13-16(23)14-29)8-9-18(19)15-6-4-3-5-7-15/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26)/t16-,20+/m1/s1