calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate

C18H34CaN2O11 — CID 18510096

IUPACcalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].O.[Ca+2]
InChIInChI=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
InChIKeyKUKRZUPDYACRAM-UHFFFAOYSA-L
MW494.55 g/mol
LogP-5.96
Rot. Bonds12

About calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate

calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate (PubChem CID 18510096) has the molecular formula C18H34CaN2O11 and a molecular weight of 494.55 g/mol. Its IUPAC name is calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate.

Molecular Properties

Compound Namecalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
PubChem CID18510096
Molecular FormulaC18H34CaN2O11
Molecular Weight494.55 g/mol
Exact Mass494.18
IUPAC Namecalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
SMILESCC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].O.[Ca+2]
InChIInChI=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
InChIKeyKUKRZUPDYACRAM-UHFFFAOYSA-L
XLogP-5.96
TPSA250.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 5-5.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 23615430
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
calcium;bis(3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 173090351
tricalcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid);bis(oxygen(2-))
CID 173212028
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid;3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxidobutylidene]amino](1,2,3-13C3)propanoate
CID 175683871
(2S)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125211
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311

Frequently Asked Questions

What is the IUPAC name of calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate?
The IUPAC name of calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate (CID 18510096) is calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate.
What is the SMILES notation for calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate?
The canonical SMILES for calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate is CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].CC(C)(CO)C(O)C(=O)NCCC(=O)[O-].O.[Ca+2].
What is the InChIKey of calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate?
The InChIKey is KUKRZUPDYACRAM-UHFFFAOYSA-L. The full InChI is 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.
What are the key properties of calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate?
calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate has a molecular weight of 494.55 g/mol, XLogP of -5.96, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate is sourced from PubChem (CID 18510096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).