S-[[2-[(2-azanyl-3-phenyl-propanoyl)-(4-methylpentanoyl)amino]propanoylamino]methyl] ethanethioate

Systemtic Name: S-[[2-[(2-azanyl-3-phenyl-propanoyl)-(4-methylpentanoyl)amino]propanoylamino]methyl] ethanethioate Openeye Name: S-[[2-[(2-amino-3-phenyl-propanoyl)-(4-methylpentanoyl)amino]propanoylamino]methyl] ethanethioate CAS Name: ethanethioic acid S-[[[2-[(2-amino-1-oxo-3-phenylpropyl)-(4-methyl-1-oxopentyl)amino]-1-oxopropyl]amino]methyl] ester IUPAC Name: S-[[2-[(2-amino-3-phenylpropanoyl)-(4-methylpentanoyl)amino]propanoylamino]methyl] ethanethioate Traditional Name: ethanethioic acid S-[[2-[4-methylpentanoyl(phenylalanyl)amino]propanoylamino]methyl] ester Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)N(C(C)C(=O)NCSC(=O)C)C(=O)C(CC1=CC=CC=C1)N

Isomeric SMILES

CC(C)CCC(=O)N(C(C)C(=O)NCSC(=O)C)C(=O)C(CC1=CC=CC=C1)N

InChI

InChI=1S/C21H31N3O4S/c1-14(2)10-11-19(26)24(15(3)20(27)23-13-29-16(4)25)21(28)18(22)12-17-8-6-5-7-9-17/h5-9,14-15,18H,10-13,22H2,1-4H3,(H,23,27)