3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid

C11H10F3NO6S — CID 87371343

IUPAC3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(NC(CS(=O)(=O)O)C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c12-11(13,14)7-4-2-1-3-6(7)9(16)15-8(10(17)18)5-22(19,20)21/h1-4,8H,5H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyNYZJQMZUWTZXBX-UHFFFAOYSA-N
MW341.26 g/mol
LogP0.78
Rot. Bonds5

About 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid

3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 87371343) has the molecular formula C11H10F3NO6S and a molecular weight of 341.26 g/mol. Its IUPAC name is 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID87371343
Molecular FormulaC11H10F3NO6S
Molecular Weight341.26 g/mol
Exact Mass341.02
IUPAC Name3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(NC(CS(=O)(=O)O)C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c12-11(13,14)7-4-2-1-3-6(7)9(16)15-8(10(17)18)5-22(19,20)21/h1-4,8H,5H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKeyNYZJQMZUWTZXBX-UHFFFAOYSA-N
XLogP0.78
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 50.78
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-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2S)-4-sulfo-2-[[2-[2-(trifluoromethyl)phenyl]benzoyl]amino]butanoic acid
CID 89123726
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 52766251
(2R)-2-[(2-butylbenzoyl)amino]-3-sulfopropanoic acid
CID 87371235
(2R)-3-methyl-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 30048340
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(trifluoromethyl)benzamide
CID 2324672
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 40548744
3-hydroxy-2-[[2-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 16776421
(4R)-4-[[2-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 95359045
N-[(2R)-pentan-2-yl]-2-(trifluoromethyl)benzamide
CID 92850424
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 32752664

Frequently Asked Questions

What is the IUPAC name of 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 87371343) is 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid is O=C(NC(CS(=O)(=O)O)C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is NYZJQMZUWTZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO6S/c12-11(13,14)7-4-2-1-3-6(7)9(16)15-8(10(17)18)5-22(19,20)21/h1-4,8H,5H2,(H,15,16)(H,17,18)(H,19,20,21).
What are the key properties of 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid?
3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 341.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfo-2-[[2-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 87371343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).