methyl (2S)-2-[6-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]hexanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[6-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]hexanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[6-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]hexanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[6-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxohexyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[6-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]hexanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[6-[[(2S)-2-formamido-4-(methylthio)butanoyl]amino]hexanoylamino]-3-phenyl-propionic acid methyl ester Formula: C22H33N3O5S MolecularWeight: 451.57952

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)CCCCCNC(=O)C(CCSC)NC=O

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCCCCNC(=O)[C@H](CCSC)NC=O

InChI

InChI=1S/C22H33N3O5S/c1-30-22(29)19(15-17-9-5-3-6-10-17)25-20(27)11-7-4-8-13-23-21(28)18(24-16-26)12-14-31-2/h3,5-6,9-10,16,18-19H,4,7-8,11-15H2,1-2H3,(H,23,28)(H,24,26)(H,25,27)/t18-,19-/m0/s1