2-azanyl-3-phenyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoyl 4-[carbamimidoyl(chloranyl)amino]isoquinoline-7-carboxylate

Systemtic Name: 2-azanyl-3-phenyl-propanoic acid; 2,2,2-tris(fluoranyl)ethanoyl 4-[carbamimidoyl(chloranyl)amino]isoquinoline-7-carboxylate Openeye Name: 2-amino-3-phenyl-propanoic acid; (2,2,2-trifluoroacetyl) 4-[carbamimidoyl(chloro)amino]isoquinoline-7-carboxylate CAS Name: 2-amino-3-phenylpropanoic acid; 4-[carbamimidoyl(chloro)amino]-7-isoquinolinecarboxylic acid (2,2,2-trifluoro-1-oxoethyl) ester IUPAC Name: 2-amino-3-phenylpropanoic acid; (2,2,2-trifluoroacetyl) 4-[carbamimidoyl(chloro)amino]isoquinoline-7-carboxylate Traditional Name: 4-[amidino(chloro)amino]isoquinoline-7-carboxylic acid (2,2,2-trifluoroacetyl) ester; 2-amino-3-phenyl-propionic acid Formula: C22H19ClF3N5O5 MolecularWeight: 525.86497

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC2=C(C=NC=C2C=C1C(=O)OC(=O)C(F)(F)F)N(C(=N)N)Cl

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC2=C(C=NC=C2C=C1C(=O)OC(=O)C(F)(F)F)N(C(=N)N)Cl

InChI

InChI=1S/C13H8ClF3N4O3.C9H11NO2/c14-21(12(18)19)9-5-20-4-7-3-6(1-2-8(7)9)10(22)24-11(23)13(15,16)17;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,(H3,18,19);1-5,8H,6,10H2,(H,11,12)