2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid

C11H11F2NO6S — CID 89123761

IUPAC2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1cccc(F)c1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-7-3-1-2-6(10(7)13)4-9(15)14-8(11(16)17)5-21(18,19)20/h1-3,8H,4-5H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyLMJSPMRFSRCDHI-UHFFFAOYSA-N
MW323.27 g/mol
LogP-0.04
Rot. Bonds6

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

2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid (PubChem CID 89123761) has the molecular formula C11H11F2NO6S and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
PubChem CID89123761
Molecular FormulaC11H11F2NO6S
Molecular Weight323.27 g/mol
Exact Mass323.03
IUPAC Name2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1cccc(F)c1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-7-3-1-2-6(10(7)13)4-9(15)14-8(11(16)17)5-21(18,19)20/h1-3,8H,4-5H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyLMJSPMRFSRCDHI-UHFFFAOYSA-N
XLogP-0.04
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 5-0.04
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-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 142765802
(2R)-2-[[2-(2,3-difluorophenyl)acetyl]amino]pentanoic acid
CID 107563589
2-[[2-(2,3-difluorophenyl)acetyl]amino]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 120533646
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
2-(2,3-difluorophenyl)-N-[(2R,3R)-4-hydroxy-3-methylbutan-2-yl]acetamide
CID 97245023
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
5-[[2-(2,3-difluorophenyl)acetyl]amino]hexanoic acid
CID 82855066
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
2-(4-phenylbutanoylamino)-3-sulfopropanoic acid
CID 174624043
(2R)-2-[(5-oxo-6-phenylhexanoyl)amino]-3-sulfopropanoic acid
CID 87371207

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid (CID 89123761) is 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid is O=C(Cc1cccc(F)c1F)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The InChIKey is LMJSPMRFSRCDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO6S/c12-7-3-1-2-6(10(7)13)4-9(15)14-8(11(16)17)5-21(18,19)20/h1-3,8H,4-5H2,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid has a molecular weight of 323.27 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 89123761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).