O1-tert-butyl O7-methyl (6S)-2-ethyl-3-oxidanylidene-6-(phenylmethoxycarbonylamino)heptanedioate

Systemtic Name: O1-tert-butyl O7-methyl (6S)-2-ethyl-3-oxidanylidene-6-(phenylmethoxycarbonylamino)heptanedioate Openeye Name: O1-tert-butyl O7-methyl (6S)-6-(benzyloxycarbonylamino)-2-ethyl-3-oxo-heptanedioate CAS Name: (6S)-2-ethyl-3-oxo-6-(phenylmethoxycarbonylamino)heptanedioic acid O1-tert-butyl ester O7-methyl ester IUPAC Name: 1-O-tert-butyl 7-O-methyl (6S)-2-ethyl-3-oxo-6-(phenylmethoxycarbonylamino)heptanedioate Traditional Name: (6S)-6-(benzyloxycarbonylamino)-2-ethyl-3-keto-pimelic acid O1-tert-butyl ester O7-methyl ester Formula: C22H31NO7 MolecularWeight: 421.48404

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)CCC(C(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C

Isomeric SMILES

CCC(C(=O)CC[C@@H](C(=O)OC)NC(=O)OCC1=CC=CC=C1)C(=O)OC(C)(C)C

InChI

InChI=1S/C22H31NO7/c1-6-16(19(25)30-22(2,3)4)18(24)13-12-17(20(26)28-5)23-21(27)29-14-15-10-8-7-9-11-15/h7-11,16-17H,6,12-14H2,1-5H3,(H,23,27)/t16?,17-/m0/s1