(phenylmethyl) (2S)-3-methyl-2-[methyl-[3-octyl-2-(3-oxidanylpropyl)phenyl]amino]butanoate

Systemtic Name: (phenylmethyl) (2S)-3-methyl-2-[methyl-[3-octyl-2-(3-oxidanylpropyl)phenyl]amino]butanoate Openeye Name: benzyl (2S)-2-[2-(3-hydroxypropyl)-N-methyl-3-octyl-anilino]-3-methyl-butanoate CAS Name: (2S)-2-[2-(3-hydroxypropyl)-N-methyl-3-octylanilino]-3-methylbutanoic acid (phenylmethyl) ester IUPAC Name: benzyl (2S)-2-[2-(3-hydroxypropyl)-N-methyl-3-octylanilino]-3-methylbutanoate Traditional Name: (2S)-2-[2-(3-hydroxypropyl)-N-methyl-3-octyl-anilino]-3-methyl-butyric acid benzyl ester Formula: C30H45NO3 MolecularWeight: 467.6832

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=C(C(=CC=C1)N(C)C(C(C)C)C(=O)OCC2=CC=CC=C2)CCCO

Isomeric SMILES

CCCCCCCCC1=C(C(=CC=C1)N(C)[C@@H](C(C)C)C(=O)OCC2=CC=CC=C2)CCCO

InChI

InChI=1S/C30H45NO3/c1-5-6-7-8-9-13-18-26-19-14-21-28(27(26)20-15-22-32)31(4)29(24(2)3)30(33)34-23-25-16-11-10-12-17-25/h10-12,14,16-17,19,21,24,29,32H,5-9,13,15,18,20,22-23H2,1-4H3/t29-/m0/s1