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

Systemtic Name: methyl (2S)-2-[[4-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]phenyl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanyl-propyl]amino]benzoyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[4-[[(2R)-2-amino-3-mercaptopropyl]amino]phenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]benzoyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[4-[[(2R)-2-amino-3-mercapto-propyl]amino]benzoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C16H25N3O3S2 MolecularWeight: 371.518

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H25N3O3S2/c1-22-16(21)14(7-8-24-2)19-15(20)11-3-5-13(6-4-11)18-9-12(17)10-23/h3-6,12,14,18,23H,7-10,17H2,1-2H3,(H,19,20)/t12-,14+/m1/s1