3-[2-[(2-cyanophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid

Systemtic Name: 3-[2-[(2-cyanophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid Openeye Name: 3-[2-[(2-cyanophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid CAS Name: 3-[[2-[(2-cyanophenyl)methyl]-1-oxobutyl]amino]-4-(1-nitroethyl)benzoic acid IUPAC Name: 3-[2-[(2-cyanophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid Traditional Name: 3-[2-(2-cyanobenzyl)butanoylamino]-4-(1-nitroethyl)benzoic acid Formula: C21H21N3O5 MolecularWeight: 395.40854

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC=CC=C1C#N)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(C)[N+](=O)[O-]

Isomeric SMILES

CCC(CC1=CC=CC=C1C#N)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(C)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O5/c1-3-14(10-15-6-4-5-7-17(15)12-22)20(25)23-19-11-16(21(26)27)8-9-18(19)13(2)24(28)29/h4-9,11,13-14H,3,10H2,1-2H3,(H,23,25)(H,26,27)