(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate

C6H9O6- — CID 132502832

IUPAC(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
SMILESC[C@](O)(C(=O)[O-])[C@](C)(O)C(=O)O
InChIInChI=1S/C6H10O6/c1-5(11,3(7)8)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)/p-1/t5-,6+
InChIKeyCPLWWXZZFYHPJY-OLQVQODUSA-M
MW177.13 g/mol
LogP-2.68
Rot. Bonds3

About (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate

(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate (PubChem CID 132502832) has the molecular formula C6H9O6- and a molecular weight of 177.13 g/mol. Its IUPAC name is (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Name(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
PubChem CID132502832
Molecular FormulaC6H9O6-
Molecular Weight177.13 g/mol
Exact Mass177.04
IUPAC Name(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate
SMILESC[C@](O)(C(=O)[O-])[C@](C)(O)C(=O)O
InChIInChI=1S/C6H10O6/c1-5(11,3(7)8)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)/p-1/t5-,6+
InChIKeyCPLWWXZZFYHPJY-OLQVQODUSA-M
XLogP-2.68
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.13
LogP ≤ 5-2.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2,3-dihydroxy-2,3-dimethylbutanedioic acid);bis(oxovanadium)
CID 5255084
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CID 71309334
3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
CID 174259397
iodanium 2,2-dimethylpropanoate
CID 172810367
potassium 2,2-dimethylpropanoate
CID 23662159
2,2-dimethylpropanoate;palladium
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barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
calcium bis(2-bromo-2-hydroxypropanoate)
CID 171059437
azanium 2-hydroxy-2-sulfanylpropanoate
CID 141036862
2,2-dimethylpropanoic acid
CID 87781698
carbonic acid;2-methylpropan-2-ol
CID 87955021
dipotassium;2,2-dimethylpropanedioate
CID 87067111

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate?
The IUPAC name of (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate (CID 132502832) is (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate.
What is the SMILES notation for (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate?
The canonical SMILES for (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate is C[C@](O)(C(=O)[O-])[C@](C)(O)C(=O)O.
What is the InChIKey of (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate?
The InChIKey is CPLWWXZZFYHPJY-OLQVQODUSA-M. The full InChI is InChI=1S/C6H10O6/c1-5(11,3(7)8)6(2,12)4(9)10/h11-12H,1-2H3,(H,7,8)(H,9,10)/p-1/t5-,6+.
What are the key properties of (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate?
(2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate has a molecular weight of 177.13 g/mol, XLogP of -2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3,4-trihydroxy-2,3-dimethyl-4-oxobutanoate is sourced from PubChem (CID 132502832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).