(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid

C6H9BrO4 — CID 101102044

IUPAC(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid
SMILESC[C@@](O)(C=O)[C@](C)(Br)C(=O)O
InChIInChI=1S/C6H9BrO4/c1-5(11,3-8)6(2,7)4(9)10/h3,11H,1-2H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyXSVQQVZAUVVQBU-PHDIDXHHSA-N
MW225.04 g/mol
LogP0.17
Rot. Bonds3

About (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid

(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 101102044) has the molecular formula C6H9BrO4 and a molecular weight of 225.04 g/mol. Its IUPAC name is (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid
PubChem CID101102044
Molecular FormulaC6H9BrO4
Molecular Weight225.04 g/mol
Exact Mass223.97
IUPAC Name(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid
SMILESC[C@@](O)(C=O)[C@](C)(Br)C(=O)O
InChIInChI=1S/C6H9BrO4/c1-5(11,3-8)6(2,7)4(9)10/h3,11H,1-2H3,(H,9,10)/t5-,6-/m1/s1
InChIKeyXSVQQVZAUVVQBU-PHDIDXHHSA-N
XLogP0.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 91080552
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(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanal
CID 89230328
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2-bromo-2-chloropropanoic acid
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CID 87781698
carbonic acid;2-methylpropan-2-ol
CID 87955021
2,2-bis(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 23377158
3-benzoyl-2,3,4,5-tetrahydroxy-2-methyl-6-oxo-6-phenylhexanal
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(2S)-2-hydroxy-2-methylbut-3-enoic acid
CID 11205735
2,2-dimethylpropanoic acid;lanthanum
CID 160817860

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid (CID 101102044) is (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid is C[C@@](O)(C=O)[C@](C)(Br)C(=O)O.
What is the InChIKey of (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is XSVQQVZAUVVQBU-PHDIDXHHSA-N. The full InChI is InChI=1S/C6H9BrO4/c1-5(11,3-8)6(2,7)4(9)10/h3,11H,1-2H3,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid?
(2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 225.04 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-bromo-3-hydroxy-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 101102044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).