sodium; (2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid; 3,8-dimethyl-5-propan-2-yl-azulene-1-sulfonate

Systemtic Name: sodium; (2S)-2,5-bis(azanyl)-5-oxidanylidene-pentanoic acid; 3,8-dimethyl-5-propan-2-yl-azulene-1-sulfonate Openeye Name: sodium; (2S)-2,5-diamino-5-oxo-pentanoic acid; 5-isopropyl-3,8-dimethyl-azulene-1-sulfonate CAS Name: sodium; (2S)-2,5-diamino-5-oxopentanoic acid; 3,8-dimethyl-5-propan-2-yl-1-azulenesulfonate IUPAC Name: sodium; (2S)-2,5-diamino-5-oxopentanoic acid; 3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate Traditional Name: sodium; (2S)-2,5-diamino-5-keto-valeric acid; 5-isopropyl-3,8-dimethyl-azulene-1-sulfonate Formula: C20H27N2NaO6S MolecularWeight: 446.49295

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].C(CC(=O)N)C(C(=O)O)N.[Na+]

Isomeric SMILES

CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].C(CC(=O)N)[C@@H](C(=O)O)N.[Na+]

InChI

InChI=1S/C15H18O3S.C5H10N2O3.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;6-3(5(9)10)1-2-4(7)8;/h5-9H,1-4H3,(H,16,17,18);3H,1-2,6H2,(H2,7,8)(H,9,10);/q;;+1/p-1/t;3-;/m.0./s1