sodium (3S)-3,4-dihydroxy-4-oxobutanoate

C4H5NaO5 — CID 24802275

IUPACsodium (3S)-3,4-dihydroxy-4-oxobutanoate
SMILESO=C([O-])C[C@H](O)C(=O)O.[Na+]
InChIInChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1
InChIKeyDOJOZCIMYABYPO-DKWTVANSSA-M
MW156.07 g/mol
LogP-5.42
Rot. Bonds3

About sodium (3S)-3,4-dihydroxy-4-oxobutanoate

sodium (3S)-3,4-dihydroxy-4-oxobutanoate (PubChem CID 24802275) has the molecular formula C4H5NaO5 and a molecular weight of 156.07 g/mol. Its IUPAC name is sodium (3S)-3,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium (3S)-3,4-dihydroxy-4-oxobutanoate
PubChem CID24802275
Molecular FormulaC4H5NaO5
Molecular Weight156.07 g/mol
Exact Mass156.00
IUPAC Namesodium (3S)-3,4-dihydroxy-4-oxobutanoate
SMILESO=C([O-])C[C@H](O)C(=O)O.[Na+]
InChIInChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1
InChIKeyDOJOZCIMYABYPO-DKWTVANSSA-M
XLogP-5.42
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.07
LogP ≤ 5-5.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 3,4-dihydroxy-4-oxobutanoate
CID 23678821
3,4-dihydroxy-4-oxobutanoate;tetramethylazanium
CID 139832074
disodium;2,3-dihydroxybutanedioic acid;2-hydroxybutanedioate
CID 175410241
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3,4-dihydroxy-4-oxobutanoate?
The IUPAC name of sodium (3S)-3,4-dihydroxy-4-oxobutanoate (CID 24802275) is sodium (3S)-3,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for sodium (3S)-3,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for sodium (3S)-3,4-dihydroxy-4-oxobutanoate is O=C([O-])C[C@H](O)C(=O)O.[Na+].
What is the InChIKey of sodium (3S)-3,4-dihydroxy-4-oxobutanoate?
The InChIKey is DOJOZCIMYABYPO-DKWTVANSSA-M. The full InChI is InChI=1S/C4H6O5.Na/c5-2(4(8)9)1-3(6)7;/h2,5H,1H2,(H,6,7)(H,8,9);/q;+1/p-1/t2-;/m0./s1.
What are the key properties of sodium (3S)-3,4-dihydroxy-4-oxobutanoate?
sodium (3S)-3,4-dihydroxy-4-oxobutanoate has a molecular weight of 156.07 g/mol, XLogP of -5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-3,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 24802275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).