calcium 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate hydrate

Systemtic Name: calcium 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate hydrate Openeye Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoate hydrate CAS Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]propanoate hydrate IUPAC Name: calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate hydrate Traditional Name: calcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionate hydrate Formula: C18H34CaN2O11 MolecularWeight: 494.54736

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.O.[Ca+2]

Isomeric SMILES

CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.CC(C)(CO)C(C(=O)NCCC(=O)[O-])O.O.[Ca+2]

InChI

InChI=1S/2C9H17NO5.Ca.H2O/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;;+2;/p-2