2-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid

Systemtic Name: 2-[[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid Openeye Name: 2-[(2-benzyl-3-sulfanyl-propanoyl)amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid CAS Name: 2-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]amino]-3-[4-(5-pyrimidinyl)phenyl]propanoic acid IUPAC Name: 2-[(2-benzyl-3-sulfanylpropanoyl)amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid Traditional Name: 2-[(2-benzyl-3-mercapto-propanoyl)amino]-3-[4-(5-pyrimidyl)phenyl]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=CN=CN=C3)C(=O)O

Isomeric SMILES

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

InChI

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