sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate

C9H18NNaO6 — CID 141239116

IUPACsodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].O.[Na+]
InChIInChI=1S/C9H17NO5.Na.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;+1;/p-1/t7-;;/m0../s1
InChIKeyYCLABXYCVZEJME-KLXURFKVSA-M
MW259.23 g/mol
LogP-6.20
Rot. Bonds6

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

sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate (PubChem CID 141239116) has the molecular formula C9H18NNaO6 and a molecular weight of 259.23 g/mol. Its IUPAC name is sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate.

Molecular Properties

Compound Namesodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
PubChem CID141239116
Molecular FormulaC9H18NNaO6
Molecular Weight259.23 g/mol
Exact Mass259.10
IUPAC Namesodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].O.[Na+]
InChIInChI=1S/C9H17NO5.Na.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;+1;/p-1/t7-;;/m0../s1
InChIKeyYCLABXYCVZEJME-KLXURFKVSA-M
XLogP-6.20
TPSA141.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 5-6.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 155678458
calcium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
CID 23615430
calcium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;methanolate
CID 163216955
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
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydride
CID 172998146
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid;phosphane
CID 174763260
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;hydrochloride
CID 155803311

Frequently Asked Questions

What is the IUPAC name of sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate?
The IUPAC name of sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate (CID 141239116) is sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate.
What is the SMILES notation for sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate?
The canonical SMILES for sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].O.[Na+].
What is the InChIKey of sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate?
The InChIKey is YCLABXYCVZEJME-KLXURFKVSA-M. The full InChI is InChI=1S/C9H17NO5.Na.H2O/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);;1H2/q;+1;/p-1/t7-;;/m0../s1.
What are the key properties of sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate?
sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate has a molecular weight of 259.23 g/mol, XLogP of -6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate;hydrate is sourced from PubChem (CID 141239116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).