2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid

C12H13BrFNO5S — CID 107768269

IUPAC2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrFNO5S/c1-7(16)15-11(12(17)18)6-21(19,20)5-8-2-3-10(14)9(13)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBEPRLCSTALBYQB-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.09
Rot. Bonds6

About 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid

2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid (PubChem CID 107768269) has the molecular formula C12H13BrFNO5S and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
PubChem CID107768269
Molecular FormulaC12H13BrFNO5S
Molecular Weight382.21 g/mol
Exact Mass380.97
IUPAC Name2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrFNO5S/c1-7(16)15-11(12(17)18)6-21(19,20)5-8-2-3-10(14)9(13)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyBEPRLCSTALBYQB-UHFFFAOYSA-N
XLogP1.09
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
1-[(3-bromo-4-fluorophenyl)methylsulfonyl]butan-2-amine
CID 81194770
(2S)-2-acetamido-3-(3-chloro-4-fluorophenyl)propanoic acid
CID 96845765
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
(2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoic acid;hydrochloride
CID 53360787
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid (CID 107768269) is 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid is CC(=O)NC(CS(=O)(=O)Cc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid?
The InChIKey is BEPRLCSTALBYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO5S/c1-7(16)15-11(12(17)18)6-21(19,20)5-8-2-3-10(14)9(13)4-8/h2-4,11H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid?
2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid has a molecular weight of 382.21 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107768269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).