methyl (2S)-2-[[4-[(2-azanylethylcarbamothioylamino)methyl]phenyl]carbonylamino]-3-phenyl-propanoate

Systemtic Name: methyl (2S)-2-[[4-[(2-azanylethylcarbamothioylamino)methyl]phenyl]carbonylamino]-3-phenyl-propanoate Openeye Name: methyl (2S)-2-[[4-[(2-aminoethylcarbamothioylamino)methyl]benzoyl]amino]-3-phenyl-propanoate CAS Name: (2S)-2-[[[4-[[[(2-aminoethylamino)-sulfanylidenemethyl]amino]methyl]phenyl]-oxomethyl]amino]-3-phenylpropanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-[(2-aminoethylcarbamothioylamino)methyl]benzoyl]amino]-3-phenylpropanoate Traditional Name: (2S)-2-[[4-[(2-aminoethylthiocarbamoylamino)methyl]benzoyl]amino]-3-phenyl-propionic acid methyl ester Formula: C21H26N4O3S MolecularWeight: 414.52114

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)CNC(=S)NCCN

Isomeric SMILES

COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)CNC(=S)NCCN

InChI

InChI=1S/C21H26N4O3S/c1-28-20(27)18(13-15-5-3-2-4-6-15)25-19(26)17-9-7-16(8-10-17)14-24-21(29)23-12-11-22/h2-10,18H,11-14,22H2,1H3,(H,25,26)(H2,23,24,29)/t18-/m0/s1