(2R)-4-[(2-bromophenyl)amino]-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxidanylidene-butanoate

Systemtic Name: (2R)-4-[(2-bromophenyl)amino]-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxidanylidene-butanoate Openeye Name: (2R)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-oxo-butanoate CAS Name: (2R)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-oxobutanoate IUPAC Name: (2R)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate Traditional Name: (2R)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]ammonio]-4-keto-butyrate Formula: C18H27BrN2O3 MolecularWeight: 399.32258

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C[NH2+]C(CC(=O)NC1=CC=CC=C1Br)C(=O)[O-]

Isomeric SMILES

CCCC[C@H](CC)C[NH2+][C@H](CC(=O)NC1=CC=CC=C1Br)C(=O)[O-]

InChI

InChI=1S/C18H27BrN2O3/c1-3-5-8-13(4-2)12-20-16(18(23)24)11-17(22)21-15-10-7-6-9-14(15)19/h6-7,9-10,13,16,20H,3-5,8,11-12H2,1-2H3,(H,21,22)(H,23,24)/t13-,16+/m0/s1