methyl (2S)-2-[[5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]naphthalen-1-yl]carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl (2S)-2-[[5-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]naphthalen-1-yl]carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl (2S)-2-[[5-[[(2R)-2-amino-3-sulfanyl-propyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanyl-butanoate CAS Name: (2S)-2-[[[5-[[(2R)-2-amino-3-mercaptopropyl]amino]-1-naphthalenyl]-oxomethyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[5-[[(2R)-2-amino-3-sulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate Traditional Name: (2S)-2-[[5-[[(2R)-2-amino-3-mercapto-propyl]amino]-1-naphthoyl]amino]-4-(methylthio)butyric acid methyl ester Formula: C20H27N3O3S2 MolecularWeight: 421.57668

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)C1=CC=CC2=C1C=CC=C2NCC(CS)N

Isomeric SMILES

COC(=O)[C@H](CCSC)NC(=O)C1=CC=CC2=C1C=CC=C2NC[C@H](CS)N

InChI

InChI=1S/C20H27N3O3S2/c1-26-20(25)18(9-10-28-2)23-19(24)16-7-3-6-15-14(16)5-4-8-17(15)22-11-13(21)12-27/h3-8,13,18,22,27H,9-12,21H2,1-2H3,(H,23,24)/t13-,18+/m1/s1