2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid

C11H11F2NO6S — CID 142765802

IUPAC2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1ccc(F)cc1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-7-2-1-6(8(13)4-7)3-10(15)14-9(11(16)17)5-21(18,19)20/h1-2,4,9H,3,5H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyIHHGNEJAALIZQW-UHFFFAOYSA-N
MW323.27 g/mol
LogP-0.04
Rot. Bonds6

About 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid

2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid (PubChem CID 142765802) has the molecular formula C11H11F2NO6S and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
PubChem CID142765802
Molecular FormulaC11H11F2NO6S
Molecular Weight323.27 g/mol
Exact Mass323.03
IUPAC Name2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
SMILESO=C(Cc1ccc(F)cc1F)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-7-2-1-6(8(13)4-7)3-10(15)14-9(11(16)17)5-21(18,19)20/h1-2,4,9H,3,5H2,(H,14,15)(H,16,17)(H,18,19,20)
InChIKeyIHHGNEJAALIZQW-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
(2R)-2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107823047
2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123761
2-[[2-(2,4-difluorophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212527
2-(2,4-difluorophenyl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 103944983
N-(1-chloropropan-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 114299394
N-(2-chloro-1-phenylethyl)-2-(2,4-difluorophenyl)acetamide
CID 114300048
(2,4-difluorophenyl)methanesulfonic acid
CID 87155472
(2R)-2-[[2-(2,4-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80749171
(2S)-2-[[2-(2-chloro-4-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361641
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid (CID 142765802) is 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid is O=C(Cc1ccc(F)cc1F)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
The InChIKey is IHHGNEJAALIZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO6S/c12-7-2-1-6(8(13)4-7)3-10(15)14-9(11(16)17)5-21(18,19)20/h1-2,4,9H,3,5H2,(H,14,15)(H,16,17)(H,18,19,20).
What are the key properties of 2-[[2-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid?
2-[[2-(2,4-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-(2,4-difluorophenyl)acetyl]amino]-3-sulfopropanoic acid is sourced from PubChem (CID 142765802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).