4-methylbenzenesulfonic acid; (phenylmethyl) (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoate

Systemtic Name: 4-methylbenzenesulfonic acid; (phenylmethyl) (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoate Openeye Name: benzyl (2S)-2-amino-5-guanidino-pentanoate; 4-methylbenzenesulfonic acid CAS Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid (phenylmethyl) ester; 4-methylbenzenesulfonic acid IUPAC Name: benzyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate; 4-methylbenzenesulfonic acid Traditional Name: (2S)-2-amino-5-guanidino-valeric acid benzyl ester; tosylic acid Formula: C27H36N4O8S2 MolecularWeight: 608.72674

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)C(CCCN=C(N)N)N

Isomeric SMILES

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

InChI

InChI=1S/C13H20N4O2.2C7H8O3S/c14-11(7-4-8-17-13(15)16)12(18)19-9-10-5-2-1-3-6-10;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-3,5-6,11H,4,7-9,14H2,(H4,15,16,17);2*2-5H,1H3,(H,8,9,10)/t11-;;/m0../s1