4-methylbenzenesulfonic acid; (phenylmethyl) (2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]pentanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) (2S)-2-azanyl-5-[[azanyl(nitramido)methylidene]amino]pentanoate Openeye Name: benzyl (2S)-2-amino-5-[[amino(nitramido)methylene]amino]pentanoate; 4-methylbenzenesulfonic acid CAS Name: (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl (2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate; 4-methylbenzenesulfonic acid Traditional Name: (2S)-2-amino-5-[[amino(nitramido)methylene]amino]valeric acid benzyl ester; tosylic acid Formula: C20H27N5O7S MolecularWeight: 481.52268

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CCCN=C(N)N[N+](=O)[O-])N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N

InChI

InChI=1S/C13H19N5O4.C7H8O3S/c14-11(7-4-8-16-13(15)17-18(20)21)12(19)22-9-10-5-2-1-3-6-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,11H,4,7-9,14H2,(H3,15,16,17);2-5H,1H3,(H,8,9,10)/t11-;/m0./s1