4-[3-[(4-bromophenyl)carbamothioylamino]propyl-[(1S)-1-phenylethyl]amino]butanoic acid

Systemtic Name: 4-[3-[(4-bromophenyl)carbamothioylamino]propyl-[(1S)-1-phenylethyl]amino]butanoic acid Openeye Name: 4-[3-[(4-bromophenyl)carbamothioylamino]propyl-[(1S)-1-phenylethyl]amino]butanoic acid CAS Name: 4-[3-[[(4-bromoanilino)-sulfanylidenemethyl]amino]propyl-[(1S)-1-phenylethyl]amino]butanoic acid IUPAC Name: 4-[3-[(4-bromophenyl)carbamothioylamino]propyl-[(1S)-1-phenylethyl]amino]butanoic acid Traditional Name: 4-[3-[(4-bromophenyl)thiocarbamoylamino]propyl-[(1S)-1-phenylethyl]amino]butyric acid Formula: C22H28BrN3O2S MolecularWeight: 478.44562

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N(CCCC(=O)O)CCCNC(=S)NC2=CC=C(C=C2)Br

Isomeric SMILES

C[C@@H](C1=CC=CC=C1)N(CCCC(=O)O)CCCNC(=S)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C22H28BrN3O2S/c1-17(18-7-3-2-4-8-18)26(15-5-9-21(27)28)16-6-14-24-22(29)25-20-12-10-19(23)11-13-20/h2-4,7-8,10-13,17H,5-6,9,14-16H2,1H3,(H,27,28)(H2,24,25,29)/t17-/m0/s1