(2S,3R)-2-bromo-3-methoxybutanedioic acid

C5H7BrO5 — CID 134993226

IUPAC(2S,3R)-2-bromo-3-methoxybutanedioic acid
SMILESCO[C@H](C(=O)O)[C@H](Br)C(=O)O
InChIInChI=1S/C5H7BrO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKeyIDJQIMNCOVZSRG-HRFVKAFMSA-N
MW227.01 g/mol
LogP-0.07
Rot. Bonds4

About (2S,3R)-2-bromo-3-methoxybutanedioic acid

(2S,3R)-2-bromo-3-methoxybutanedioic acid (PubChem CID 134993226) has the molecular formula C5H7BrO5 and a molecular weight of 227.01 g/mol. Its IUPAC name is (2S,3R)-2-bromo-3-methoxybutanedioic acid.

Molecular Properties

Compound Name(2S,3R)-2-bromo-3-methoxybutanedioic acid
PubChem CID134993226
Molecular FormulaC5H7BrO5
Molecular Weight227.01 g/mol
Exact Mass225.95
IUPAC Name(2S,3R)-2-bromo-3-methoxybutanedioic acid
SMILESCO[C@H](C(=O)O)[C@H](Br)C(=O)O
InChIInChI=1S/C5H7BrO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKeyIDJQIMNCOVZSRG-HRFVKAFMSA-N
XLogP-0.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2,3-dibromobutanedioic acid
CID 3246557
2-bromo-2-methoxyacetic acid
CID 20525444
sodium;hydride;2-hydroxy-3-methoxybutanedioic acid
CID 174566915
2-bromopropanoic acid;methoxymethane
CID 159963674
(2R,3R)-2-bromo-3-hydroxy-4-methylpentanoic acid
CID 130641963
2,4-diamino-3-methoxy-4-oxobutanoic acid
CID 170163602
(E,2R,3R)-2-methoxy-3-trimethylsilylhex-4-enoic acid
CID 15049413
(2S)-2-bromopropanoic acid
CID 642232
4-methoxy-5-methyl-3-oxohexanoic acid
CID 134207966
(4S)-4-bromo-4-methoxy-3,3-dimethylbutan-2-one
CID 135368669
2,4-dibromo-5-methoxy-3,3-dimethyl-5-oxopentanoic acid
CID 57306551
2,3-dibromo-4-ethyl-5-methylhexanoic acid
CID 123676893

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-bromo-3-methoxybutanedioic acid?
The IUPAC name of (2S,3R)-2-bromo-3-methoxybutanedioic acid (CID 134993226) is (2S,3R)-2-bromo-3-methoxybutanedioic acid.
What is the SMILES notation for (2S,3R)-2-bromo-3-methoxybutanedioic acid?
The canonical SMILES for (2S,3R)-2-bromo-3-methoxybutanedioic acid is CO[C@H](C(=O)O)[C@H](Br)C(=O)O.
What is the InChIKey of (2S,3R)-2-bromo-3-methoxybutanedioic acid?
The InChIKey is IDJQIMNCOVZSRG-HRFVKAFMSA-N. The full InChI is InChI=1S/C5H7BrO5/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1.
What are the key properties of (2S,3R)-2-bromo-3-methoxybutanedioic acid?
(2S,3R)-2-bromo-3-methoxybutanedioic acid has a molecular weight of 227.01 g/mol, XLogP of -0.07, 4 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-methoxybutanedioic acid is sourced from PubChem (CID 134993226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).