2-[2-[(2-carboxycyclohexyl)carbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-[(2-carboxycyclohexyl)carbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-[(2-carboxycyclohexanecarbonyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-[[(2-carboxycyclohexyl)-oxomethyl]amino]-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-[(2-carboxycyclohexanecarbonyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-[(2-carboxycyclohexanecarbonyl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C21H26N2O6 MolecularWeight: 402.44094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(=O)C3CCCCC3C(=O)O

Isomeric SMILES

CC(C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(=O)C3CCCCC3C(=O)O

InChI

InChI=1S/C21H26N2O6/c1-12(22-18(24)15-8-4-5-9-16(15)20(26)27)19(25)23-11-14-7-3-2-6-13(14)10-17(23)21(28)29/h2-3,6-7,12,15-17H,4-5,8-11H2,1H3,(H,22,24)(H,26,27)(H,28,29)