calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)

C20H36CaN2O10 — CID 28280

IUPACcalcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1
InChIKeyOVXZVDMCQPLHIY-QXGOIDDHSA-L
MW504.59 g/mol
LogP-4.36
Rot. Bonds14

About calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)

calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate) (PubChem CID 28280) has the molecular formula C20H36CaN2O10 and a molecular weight of 504.59 g/mol. Its IUPAC name is calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate).

Molecular Properties

Compound Namecalcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)
PubChem CID28280
Molecular FormulaC20H36CaN2O10
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Namecalcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1
InChIKeyOVXZVDMCQPLHIY-QXGOIDDHSA-L
XLogP-4.36
TPSA219.38 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 5-4.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)?
The IUPAC name of calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate) (CID 28280) is calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate).
What is the SMILES notation for calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)?
The canonical SMILES for calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate) is CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)?
The InChIKey is OVXZVDMCQPLHIY-QXGOIDDHSA-L. The full InChI is InChI=1S/2C10H19NO5.Ca/c2*1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14;/h2*8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14);/q;;+2/p-2/t2*8-;/m00./s1.
What are the key properties of calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate)?
calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate) has a molecular weight of 504.59 g/mol, XLogP of -4.36, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoate) is sourced from PubChem (CID 28280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).