2-[(1-phenylcyclohexa-2,4-dien-1-yl)-[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]propanoic acid

Systemtic Name: 2-[(1-phenylcyclohexa-2,4-dien-1-yl)-[2-(phenylmethyl)-3-sulfanyl-propanoyl]amino]propanoic acid Openeye Name: 2-[(2-benzyl-3-sulfanyl-propanoyl)-(1-phenylcyclohexa-2,4-dien-1-yl)amino]propanoic acid CAS Name: 2-[[2-(mercaptomethyl)-1-oxo-3-phenylpropyl]-(1-phenyl-1-cyclohexa-2,4-dienyl)amino]propanoic acid IUPAC Name: 2-[(2-benzyl-3-sulfanylpropanoyl)-(1-phenylcyclohexa-2,4-dien-1-yl)amino]propanoic acid Traditional Name: 2-[(2-benzyl-3-mercapto-propanoyl)-(1-phenylcyclohexa-2,4-dien-1-yl)amino]propionic acid Formula: C25H27NO3S MolecularWeight: 421.55178

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)CS)C2(CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CC(C(=O)O)N(C(=O)C(CC1=CC=CC=C1)CS)C2(CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C25H27NO3S/c1-19(24(28)29)26(23(27)21(18-30)17-20-11-5-2-6-12-20)25(15-9-4-10-16-25)22-13-7-3-8-14-22/h2-15,19,21,30H,16-18H2,1H3,(H,28,29)