sodium 2-(benzotriazol-1-yl)-2-[2-(phenylmethoxycarbonylamino)ethanoylamino]ethanoate hydrate

Systemtic Name: sodium 2-(benzotriazol-1-yl)-2-[2-(phenylmethoxycarbonylamino)ethanoylamino]ethanoate hydrate Openeye Name: sodium 2-(benzotriazol-1-yl)-2-[[2-(benzyloxycarbonylamino)acetyl]amino]acetate hydrate CAS Name: sodium 2-(1-benzotriazolyl)-2-[[1-oxo-2-(phenylmethoxycarbonylamino)ethyl]amino]acetate hydrate IUPAC Name: sodium 2-(benzotriazol-1-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetate hydrate Traditional Name: sodium 2-(benzotriazol-1-yl)-2-[[2-(benzyloxycarbonylamino)acetyl]amino]acetate hydrate Formula: C18H18N5NaO6 MolecularWeight: 423.35519

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NCC(=O)NC(C(=O)[O-])N2C3=CC=CC=C3N=N2.O.[Na+]

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NCC(=O)NC(C(=O)[O-])N2C3=CC=CC=C3N=N2.O.[Na+]

InChI

InChI=1S/C18H17N5O5.Na.H2O/c24-15(10-19-18(27)28-11-12-6-2-1-3-7-12)20-16(17(25)26)23-14-9-5-4-8-13(14)21-22-23;;/h1-9,16H,10-11H2,(H,19,27)(H,20,24)(H,25,26);;1H2/q;+1;/p-1