(2S)-4-(4-cyclohexylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate

Systemtic Name: (2S)-4-(4-cyclohexylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxidanylidene-butanoate Openeye Name: (2S)-4-(4-cyclohexylphenyl)-2-(2-furylmethylammonio)-4-oxo-butanoate CAS Name: (2S)-4-(4-cyclohexylphenyl)-2-(2-furanylmethylammonio)-4-oxobutanoate IUPAC Name: (2S)-4-(4-cyclohexylphenyl)-2-(furan-2-ylmethylazaniumyl)-4-oxobutanoate Traditional Name: (2S)-4-(4-cyclohexylphenyl)-2-(2-furfurylammonio)-4-keto-butyrate Formula: C21H25NO4 MolecularWeight: 355.4275

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=CC=C(C=C2)C(=O)CC(C(=O)[O-])[NH2+]CC3=CC=CO3

Isomeric SMILES

C1CCC(CC1)C2=CC=C(C=C2)C(=O)C[C@@H](C(=O)[O-])[NH2+]CC3=CC=CO3

InChI

InChI=1S/C21H25NO4/c23-20(13-19(21(24)25)22-14-18-7-4-12-26-18)17-10-8-16(9-11-17)15-5-2-1-3-6-15/h4,7-12,15,19,22H,1-3,5-6,13-14H2,(H,24,25)/t19-/m0/s1