4-(1-nitroethyl)-3-[2-(phenylmethyl)butanoylamino]benzoate

Systemtic Name: 4-(1-nitroethyl)-3-[2-(phenylmethyl)butanoylamino]benzoate Openeye Name: 3-(2-benzylbutanoylamino)-4-(1-nitroethyl)benzoate CAS Name: 4-(1-nitroethyl)-3-[[1-oxo-2-(phenylmethyl)butyl]amino]benzoate IUPAC Name: 3-(2-benzylbutanoylamino)-4-(1-nitroethyl)benzoate Traditional Name: 3-(2-benzylbutanoylamino)-4-(1-nitroethyl)benzoate Formula: C20H21N2O5- MolecularWeight: 369.39114

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)[O-])C(C)[N+](=O)[O-]

Isomeric SMILES

CCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)[O-])C(C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5/c1-3-15(11-14-7-5-4-6-8-14)19(23)21-18-12-16(20(24)25)9-10-17(18)13(2)22(26)27/h4-10,12-13,15H,3,11H2,1-2H3,(H,21,23)(H,24,25)/p-1