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

Systemtic Name: 3-[2-[(2-bromophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid Openeye Name: 3-[2-[(2-bromophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid CAS Name: 3-[[2-[(2-bromophenyl)methyl]-1-oxobutyl]amino]-4-(1-nitroethyl)benzoic acid IUPAC Name: 3-[2-[(2-bromophenyl)methyl]butanoylamino]-4-(1-nitroethyl)benzoic acid Traditional Name: 3-[2-(2-bromobenzyl)butanoylamino]-4-(1-nitroethyl)benzoic acid Formula: C20H21BrN2O5 MolecularWeight: 449.29514

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC=CC=C1Br)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(C)[N+](=O)[O-]

Isomeric SMILES

CCC(CC1=CC=CC=C1Br)C(=O)NC2=C(C=CC(=C2)C(=O)O)C(C)[N+](=O)[O-]

InChI

InChI=1S/C20H21BrN2O5/c1-3-13(10-14-6-4-5-7-17(14)21)19(24)22-18-11-15(20(25)26)8-9-16(18)12(2)23(27)28/h4-9,11-13H,3,10H2,1-2H3,(H,22,24)(H,25,26)