[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] (2S)-2-(aminocarbonylamino)-3-phenyl-propanoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] (2S)-2-(aminocarbonylamino)-3-phenyl-propanoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] (2S)-3-phenyl-2-ureido-propanoate CAS Name: (2S)-2-(carbamoylamino)-3-phenylpropanoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (2S)-2-(carbamoylamino)-3-phenylpropanoate Traditional Name: (2S)-3-phenyl-2-ureido-propionic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C21H23N3O6 MolecularWeight: 413.42382

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)C(CC3=CC=CC=C3)NC(=O)N)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)COC(=O)[C@H](CC3=CC=CC=C3)NC(=O)N)OC1

InChI

InChI=1S/C21H23N3O6/c22-21(27)24-16(11-14-5-2-1-3-6-14)20(26)30-13-19(25)23-15-7-8-17-18(12-15)29-10-4-9-28-17/h1-3,5-8,12,16H,4,9-11,13H2,(H,23,25)(H3,22,24,27)/t16-/m0/s1