3-[4-(2-azanyl-3-phenyl-propanoyl)cyclohexa-1,3-dien-5-yn-1-yl]-2-benzamido-propanoic acid

Systemtic Name: 3-[4-(2-azanyl-3-phenyl-propanoyl)cyclohexa-1,3-dien-5-yn-1-yl]-2-benzamido-propanoic acid Openeye Name: 3-[4-(2-amino-3-phenyl-propanoyl)cyclohexa-1,3-dien-5-yn-1-yl]-2-benzamido-propanoic acid CAS Name: 3-[4-(2-amino-1-oxo-3-phenylpropyl)-1-cyclohexa-1,3-dien-5-ynyl]-2-benzamidopropanoic acid IUPAC Name: 3-[4-(2-amino-3-phenylpropanoyl)cyclohexa-1,3-dien-5-yn-1-yl]-2-benzamidopropanoic acid Traditional Name: 2-benzamido-3-(4-phenylalanylcyclohexa-1,3-dien-5-yn-1-yl)propionic acid Formula: C25H22N2O4 MolecularWeight: 414.45318

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)C2=CC=C(C#C2)CC(C(=O)O)NC(=O)C3=CC=CC=C3)N

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)C2=CC=C(C#C2)CC(C(=O)O)NC(=O)C3=CC=CC=C3)N

InChI

InChI=1S/C25H22N2O4/c26-21(15-17-7-3-1-4-8-17)23(28)19-13-11-18(12-14-19)16-22(25(30)31)27-24(29)20-9-5-2-6-10-20/h1-11,13,21-22H,15-16,26H2,(H,27,29)(H,30,31)