(2S)-5-(benzotriazol-1-ylcarbothioylamino)-2-(phenylmethoxycarbonylamino)pentanoate

Systemtic Name: (2S)-5-(benzotriazol-1-ylcarbothioylamino)-2-(phenylmethoxycarbonylamino)pentanoate Openeye Name: (2S)-5-(benzotriazole-1-carbothioylamino)-2-(benzyloxycarbonylamino)pentanoate CAS Name: (2S)-5-[[1-benzotriazolyl(sulfanylidene)methyl]amino]-2-(phenylmethoxycarbonylamino)pentanoate IUPAC Name: (2S)-5-(benzotriazole-1-carbothioylamino)-2-(phenylmethoxycarbonylamino)pentanoate Traditional Name: (2S)-5-(benzotriazole-1-carbothioylamino)-2-(benzyloxycarbonylamino)valerate Formula: C20H20N5O4S- MolecularWeight: 426.4689

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NC(CCCNC(=S)N2C3=CC=CC=C3N=N2)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CCCNC(=S)N2C3=CC=CC=C3N=N2)C(=O)[O-]

InChI

InChI=1S/C20H21N5O4S/c26-18(27)16(22-20(28)29-13-14-7-2-1-3-8-14)10-6-12-21-19(30)25-17-11-5-4-9-15(17)23-24-25/h1-5,7-9,11,16H,6,10,12-13H2,(H,21,30)(H,22,28)(H,26,27)/p-1/t16-/m0/s1