[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxidanylidene-prop-1-enyl]phenyl] 2-azanyl-5-(carbamothioylamino)pentanoate

Systemtic Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxidanylidene-prop-1-enyl]phenyl] 2-azanyl-5-(carbamothioylamino)pentanoate Openeye Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxo-prop-1-enyl]phenyl] 2-amino-5-(carbamothioylamino)pentanoate CAS Name: 2-amino-5-(carbamothioylamino)pentanoic acid [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] ester IUPAC Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] 2-amino-5-(carbamothioylamino)pentanoate Traditional Name: 2-amino-5-thioureido-valeric acid [4-[(E)-3-keto-3-(4-nitrooxybutoxy)prop-1-enyl]-2-methoxy-phenyl] ester Formula: C20H28N4O8S MolecularWeight: 484.52332

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=CC(=O)OCCCCO[N+](=O)[O-])OC(=O)C(CCCNC(=S)N)N

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC(=O)C(CCCNC(=S)N)N

InChI

InChI=1S/C20H28N4O8S/c1-29-17-13-14(7-9-18(25)30-11-2-3-12-31-24(27)28)6-8-16(17)32-19(26)15(21)5-4-10-23-20(22)33/h6-9,13,15H,2-5,10-12,21H2,1H3,(H3,22,23,33)/b9-7+