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

Systemtic Name: methyl (2S)-2-[[(E)-2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-methyl-pent-2-enoyl]amino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[(E)-2-[[(2S)-2-formamido-4-methylsulfanyl-butanoyl]amino]-4-methyl-pent-2-enoyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[(E)-2-[[(2S)-2-formamido-4-(methylthio)-1-oxobutyl]amino]-4-methyl-1-oxopent-2-enyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[(E)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]-4-methylpent-2-enoyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[(E)-2-[[(2S)-2-formamido-4-(methylthio)butanoyl]amino]-4-methyl-pent-2-enoyl]amino]-3-phenyl-propionic acid methyl ester Formula: C22H31N3O5S MolecularWeight: 449.56364

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C=C(C(=O)NC(CC1=CC=CC=C1)C(=O)OC)NC(=O)C(CCSC)NC=O

Isomeric SMILES

CC(C)/C=C(\C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)/NC(=O)[C@H](CCSC)NC=O

InChI

InChI=1S/C22H31N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,12,14-15,17,19H,10-11,13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/b18-12+/t17-,19-/m0/s1