calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate

C10H19CaNO6 — CID 163216955

IUPACcalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].C[O-].[Ca+2]
InChIInChI=1S/C9H17NO5.CH3O.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-2;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H3;/q;-1;+2/p-1/t7-;;/m0../s1
InChIKeyYLVJUIXISCXTLS-KLXURFKVSA-M
MW289.34 g/mol
LogP-3.78
Rot. Bonds6

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

calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate (PubChem CID 163216955) has the molecular formula C10H19CaNO6 and a molecular weight of 289.34 g/mol. Its IUPAC name is calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate.

Molecular Properties

Compound Namecalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
PubChem CID163216955
Molecular FormulaC10H19CaNO6
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Namecalcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].C[O-].[Ca+2]
InChIInChI=1S/C9H17NO5.CH3O.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-2;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H3;/q;-1;+2/p-1/t7-;;/m0../s1
InChIKeyYLVJUIXISCXTLS-KLXURFKVSA-M
XLogP-3.78
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-3.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
calcium;bis(3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate);hydrate
CID 18510096
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 6997253
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
CID 141239116
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;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate?
The IUPAC name of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate (CID 163216955) is calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate.
What is the SMILES notation for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate?
The canonical SMILES for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].C[O-].[Ca+2].
What is the InChIKey of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate?
The InChIKey is YLVJUIXISCXTLS-KLXURFKVSA-M. The full InChI is InChI=1S/C9H17NO5.CH3O.Ca/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-2;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);1H3;/q;-1;+2/p-1/t7-;;/m0../s1.
What are the key properties of calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate?
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate has a molecular weight of 289.34 g/mol, XLogP of -3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate is sourced from PubChem (CID 163216955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).