(2S,3S)-2,3-dibromobutanedioate

C4H2Br2O4-2 — CID 6992600

IUPAC(2S,3S)-2,3-dibromobutanedioate
SMILESO=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-]
InChIInChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1
InChIKeyFJWGRXKOBIVTFA-JCYAYHJZSA-L
MW273.86 g/mol
LogP-1.99
Rot. Bonds3

About (2S,3S)-2,3-dibromobutanedioate

(2S,3S)-2,3-dibromobutanedioate (PubChem CID 6992600) has the molecular formula C4H2Br2O4-2 and a molecular weight of 273.86 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromobutanedioate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibromobutanedioate
PubChem CID6992600
Molecular FormulaC4H2Br2O4-2
Molecular Weight273.86 g/mol
Exact Mass271.83
IUPAC Name(2S,3S)-2,3-dibromobutanedioate
SMILESO=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-]
InChIInChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1
InChIKeyFJWGRXKOBIVTFA-JCYAYHJZSA-L
XLogP-1.99
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.86
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-2-chloroacetate
CID 11904280
calcium 2-bromopropanedioate
CID 153352123
(2S,3S)-3-amino-2-bromo-4,4,4-trifluorobutanoate
CID 150737358
(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
CID 139069403
strontium;palladium;carbonate
CID 87283579
3-bromo-4-methyl-2-oxopentanoate
CID 86630359
2,3-dibromo-3-(2-chlorocyclohexyl)propanoate
CID 131710453
2,3-dihydroxybutanedioate
CID 19608871
(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
(2S,3S)-2,3-dibromo-3-(4-sulfamoylphenyl)propanoate
CID 2308770
2-bromopentanedioate
CID 18539512
dipotassium;2-bromo-3,3-dimethylbutanoate;iodide
CID 173041682

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromobutanedioate?
The IUPAC name of (2S,3S)-2,3-dibromobutanedioate (CID 6992600) is (2S,3S)-2,3-dibromobutanedioate.
What is the SMILES notation for (2S,3S)-2,3-dibromobutanedioate?
The canonical SMILES for (2S,3S)-2,3-dibromobutanedioate is O=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-].
What is the InChIKey of (2S,3S)-2,3-dibromobutanedioate?
The InChIKey is FJWGRXKOBIVTFA-JCYAYHJZSA-L. The full InChI is InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1.
What are the key properties of (2S,3S)-2,3-dibromobutanedioate?
(2S,3S)-2,3-dibromobutanedioate has a molecular weight of 273.86 g/mol, XLogP of -1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dibromobutanedioate is sourced from PubChem (CID 6992600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).