(2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbonylamino]propanoic acid

Systemtic Name: (2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidin-4-yl)carbonylamino]propanoic acid Openeye Name: (2S)-3-(1H-indol-3-yl)-2-[[1-(2-thienylsulfonyl)piperidine-4-carbonyl]amino]propanoic acid CAS Name: (2S)-3-(1H-indol-3-yl)-2-[[oxo-(1-thiophen-2-ylsulfonyl-4-piperidinyl)methyl]amino]propanoic acid IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid Traditional Name: (2S)-3-(1H-indol-3-yl)-2-[[1-(2-thienylsulfonyl)isonipecotoyl]amino]propionic acid Formula: C21H23N3O5S2 MolecularWeight: 461.55442

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

C1CN(CCC1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C21H23N3O5S2/c25-20(14-7-9-24(10-8-14)31(28,29)19-6-3-11-30-19)23-18(21(26)27)12-15-13-22-17-5-2-1-4-16(15)17/h1-6,11,13-14,18,22H,7-10,12H2,(H,23,25)(H,26,27)/t18-/m0/s1