tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))

C18H34Ca3N2O12+2 — CID 173212028

About tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))

tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)) (PubChem CID 173212028) has the molecular formula C18H34Ca3N2O12+2 and a molecular weight of 590.71 g/mol. Its IUPAC name is tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)).

Molecular Properties

• Compound Name: tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
• PubChem CID: 173212028
• Molecular Formula: C18H34Ca3N2O12+2
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.10
• IUPAC Name: tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
• SMILES: CC(C)(CO)C(O)C(=O)NCCC(=O)O.CC(C)(CO)C(O)C(=O)NCCC(=O)O.[Ca+2].[Ca+2].[Ca+2].[O-2].[O-2]
• InChI: InChI=1S/2C9H17NO5.3Ca.2O/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);;;;;/q;;3*+2;2*-2
• InChIKey: HVKJDZUFNMMGCL-UHFFFAOYSA-N
• XLogP: -3.47
• TPSA: 270.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))?

The IUPAC name of tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)) (CID 173212028) is tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)).

What is the SMILES notation for tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))?

The canonical SMILES for tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)) is CC(C)(CO)C(O)C(=O)NCCC(=O)O.CC(C)(CO)C(O)C(=O)NCCC(=O)O.[Ca+2].[Ca+2].[Ca+2].[O-2].[O-2].

What is the InChIKey of tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))?

The InChIKey is HVKJDZUFNMMGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO5.3Ca.2O/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);;;;;/q;;3*+2;2*-2.

What are the key properties of tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))?

tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)) has a molecular weight of 590.71 g/mol, XLogP of -3.47, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-)) is sourced from PubChem (CID 173212028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).