methyl (2S)-2-[5-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]pentanoylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[5-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]pentanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[5-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]pentanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[5-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxopentyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[5-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]pentanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[5-[[(2S)-2-formamido-4-(methylthio)butanoyl]amino]pentanoylamino]-3-phenyl-propionic acid methyl ester Formula: C21H31N3O5S MolecularWeight: 437.55294

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O5S/c1-29-21(28)18(14-16-8-4-3-5-9-16)24-19(26)10-6-7-12-22-20(27)17(23-15-25)11-13-30-2/h3-5,8-9,15,17-18H,6-7,10-14H2,1-2H3,(H,22,27)(H,23,25)(H,24,26)/t17-,18-/m0/s1