2-amino-4-bromo-4-methylsulfonylbutanoic acid

C5H10BrNO4S — CID 87518292

IUPAC2-amino-4-bromo-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(Br)CC(N)C(=O)O
InChIInChI=1S/C5H10BrNO4S/c1-12(10,11)4(6)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)
InChIKeyJRAYHSCGNCFRMP-UHFFFAOYSA-N
MW260.11 g/mol
LogP-0.45
Rot. Bonds4

About 2-amino-4-bromo-4-methylsulfonylbutanoic acid

2-amino-4-bromo-4-methylsulfonylbutanoic acid (PubChem CID 87518292) has the molecular formula C5H10BrNO4S and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-amino-4-bromo-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-bromo-4-methylsulfonylbutanoic acid
PubChem CID87518292
Molecular FormulaC5H10BrNO4S
Molecular Weight260.11 g/mol
Exact Mass258.95
IUPAC Name2-amino-4-bromo-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(Br)CC(N)C(=O)O
InChIInChI=1S/C5H10BrNO4S/c1-12(10,11)4(6)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)
InChIKeyJRAYHSCGNCFRMP-UHFFFAOYSA-N
XLogP-0.45
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methionine Sulfoxide
CID 158980
Methionine sulfoxide, DL-
CID 847
Methionine Sulfone
CID 445282
Butanoic acid, 2-amino-4-(methylsulfonyl)-
CID 69961
L-Methionine (S)-S-oxide
CID 10909908
Methionine sulfone zwitterion
CID 6994316
L-Methionine (R)-S-oxide
CID 10062737
DL-Ethionine sulfone
CID 5240418
D-methionine (S)-S-oxide
CID 9577091
2-Ethanesulfonamido-4-(methylsulfanyl)butanoic acid
CID 4961765
(2R)-2-amino-3-methanesulfonylpropanoic acid
CID 11283261
methionine sulfoxide, (2R)-
CID 148508

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-amino-4-bromo-4-methylsulfonylbutanoic acid (CID 87518292) is 2-amino-4-bromo-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-amino-4-bromo-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-amino-4-bromo-4-methylsulfonylbutanoic acid is CS(=O)(=O)C(Br)CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-bromo-4-methylsulfonylbutanoic acid?
The InChIKey is JRAYHSCGNCFRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO4S/c1-12(10,11)4(6)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9).
What are the key properties of 2-amino-4-bromo-4-methylsulfonylbutanoic acid?
2-amino-4-bromo-4-methylsulfonylbutanoic acid has a molecular weight of 260.11 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 87518292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).