calcium; 2,2-bis(chloranyl)-N-[1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide; 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate

Systemtic Name: calcium; 2,2-bis(chloranyl)-N-[1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide; 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate Openeye Name: calcium; 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide; 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoate CAS Name: calcium; 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide; 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]propanoate IUPAC Name: calcium; 2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide; 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate Traditional Name: calcium; 2,2-dichloro-N-[2-hydroxy-1-methylol-2-(4-nitrophenyl)ethyl]acetamide; 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionate Formula: C20H28CaCl2N3O10+ MolecularWeight: 581.43442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Ca+2]

Isomeric SMILES

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/C11H12Cl2N2O5.C9H17NO5.Ca/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h1-4,8-10,16-17H,5H2,(H,14,18);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-1