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

Systemtic Name: dicalcium 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoate Openeye Name: dicalcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoate CAS Name: dicalcium 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]propanoate IUPAC Name: dicalcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate Traditional Name: dicalcium 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionate Formula: C36H64Ca2N4O20 MolecularWeight: 953.06416

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

Isomeric SMILES

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

InChI

InChI=1S/4C9H17NO5.2Ca/c4*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h4*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;/q;;;;2*+2/p-4