[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate

Systemtic Name: [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxidanylidene-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate Openeye Name: [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxo-ethyl] 4-(cyclopropylamino)-3-nitro-benzoate CAS Name: 4-(cyclopropylamino)-3-nitrobenzoic acid [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate Traditional Name: 4-(cyclopropylamino)-3-nitro-benzoic acid [2-keto-2-[methyl-[(1R)-1-phenylethyl]amino]ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)N(C)C(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C1=CC=CC=C1)N(C)C(=O)COC(=O)C2=CC(=C(C=C2)NC3CC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-14(15-6-4-3-5-7-15)23(2)20(25)13-29-21(26)16-8-11-18(22-17-9-10-17)19(12-16)24(27)28/h3-8,11-12,14,17,22H,9-10,13H2,1-2H3/t14-/m1/s1