2-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoic acid

Systemtic Name: 2-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoic acid Openeye Name: 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]-3-(4-pyrazin-2-ylphenyl)propanoic acid CAS Name: 2-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-3-[4-(2-pyrazinyl)phenyl]propanoic acid IUPAC Name: 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-pyrazin-2-ylphenyl)propanoic acid Traditional Name: 2-[(2-benzyl-3-mercapto-propanoyl)amino]-3-(4-pyrazin-2-ylphenyl)propionic acid Formula: C23H23N3O3S MolecularWeight: 421.51202

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(CS)C(=O)NC(CC2=CC=C(C=C2)C3=NC=CN=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC(CS)C(=O)NC(CC2=CC=C(C=C2)C3=NC=CN=C3)C(=O)O

InChI

InChI=1S/C23H23N3O3S/c27-22(19(15-30)12-16-4-2-1-3-5-16)26-20(23(28)29)13-17-6-8-18(9-7-17)21-14-24-10-11-25-21/h1-11,14,19-20,30H,12-13,15H2,(H,26,27)(H,28,29)