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

C12H14FNO5S — CID 107768165

IUPAC2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)17)7-20(18,19)6-9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYGWYNBIWWBSXNA-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.33
Rot. Bonds6

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

2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid (PubChem CID 107768165) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
PubChem CID107768165
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)17)7-20(18,19)6-9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyYGWYNBIWWBSXNA-UHFFFAOYSA-N
XLogP0.33
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
3-(3-fluorophenyl)-2-(2-hydroxypropanoylamino)propanoic acid
CID 176961732
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303
2-[[(2R)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 155171201
(2S)-2-(2-aminopropanoylamino)-3-(3-fluorophenyl)propanoic acid
CID 135362319
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2R)-2-[[(2R)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887788
(2R)-2-[[(2S)-3-(3-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 124887779
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid (CID 107768165) is 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid is CC(=O)NC(CS(=O)(=O)Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid?
The InChIKey is YGWYNBIWWBSXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-8(15)14-11(12(16)17)7-20(18,19)6-9-3-2-4-10(13)5-9/h2-5,11H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid?
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.33, 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-fluorophenyl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107768165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).