2-azanyl-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propanoic acid Openeye Name: 2-amino-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propanoic acid CAS Name: 2-amino-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propanoic acid IUPAC Name: 2-amino-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propanoic acid Traditional Name: 2-amino-3-[3-cyano-2-propyl-4-(1,2,3,4-tetrahydroisoquinolin-7-ylsulfonyl)phenyl]propionic acid Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1C#N)S(=O)(=O)C2=CC3=C(CCNC3)C=C2)CC(C(=O)O)N

Isomeric SMILES

CCCC1=C(C=CC(=C1C#N)S(=O)(=O)C2=CC3=C(CCNC3)C=C2)CC(C(=O)O)N

InChI

InChI=1S/C22H25N3O4S/c1-2-3-18-15(11-20(24)22(26)27)5-7-21(19(18)12-23)30(28,29)17-6-4-14-8-9-25-13-16(14)10-17/h4-7,10,20,25H,2-3,8-9,11,13,24H2,1H3,(H,26,27)