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

Systemtic Name: methyl (2S)-2-[4-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]butanoylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[4-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]butanoylamino]-3-phenyl-propanoate CAS Name: (2S)-2-[[4-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-1-oxobutyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[4-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]butanoylamino]-3-phenylpropanoate Traditional Name: (2S)-2-[4-[[(2S)-2-formamido-4-(methylthio)butanoyl]amino]butanoylamino]-3-phenyl-propionic acid methyl ester Formula: C20H29N3O5S MolecularWeight: 423.52636

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O5S/c1-28-20(27)17(13-15-7-4-3-5-8-15)23-18(25)9-6-11-21-19(26)16(22-14-24)10-12-29-2/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)/t16-,17-/m0/s1