2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid

C11H12FNO6S — CID 89123607

IUPAC2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1ccccc1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H12FNO6S/c12-8-4-2-1-3-7(8)5-10(14)13-9(11(15)16)6-20(17,18)19/h1-4,9H,5-6H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAIYKVFWDSRFNPS-UHFFFAOYSA-N
MW305.28 g/mol
LogP-0.17
Rot. Bonds6

About 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid

2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid (PubChem CID 89123607) has the molecular formula C11H12FNO6S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
PubChem CID89123607
Molecular FormulaC11H12FNO6S
Molecular Weight305.28 g/mol
Exact Mass305.04
IUPAC Name2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1ccccc1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H12FNO6S/c12-8-4-2-1-3-7(8)5-10(14)13-9(11(15)16)6-20(17,18)19/h1-4,9H,5-6H2,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAIYKVFWDSRFNPS-UHFFFAOYSA-N
XLogP-0.17
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123761
2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 142765802
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
CID 87371207
2-(2-fluorophenyl)-N-(3-methylbutan-2-yl)acetamide
CID 78799919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid (CID 89123607) is 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid is O=C(Cc1ccccc1F)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The InChIKey is AIYKVFWDSRFNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6S/c12-8-4-2-1-3-7(8)5-10(14)13-9(11(15)16)6-20(17,18)19/h1-4,9H,5-6H2,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid has a molecular weight of 305.28 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 89123607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).