2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid

C13H14F4N2O6S — CID 19764016

IUPAC2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)NC(CO)C(=O)O
InChIInChI=1S/C13H14F4N2O6S/c14-7-1-2-9(8(5-7)13(15,16)17)19-26(24,25)4-3-11(21)18-10(6-20)12(22)23/h1-2,5,10,19-20H,3-4,6H2,(H,18,21)(H,22,23)
InChIKeyFOBDLQMSISFXJI-UHFFFAOYSA-N
MW402.32 g/mol
LogP0.54
Rot. Bonds8

About 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid

2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid (PubChem CID 19764016) has the molecular formula C13H14F4N2O6S and a molecular weight of 402.32 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid
PubChem CID19764016
Molecular FormulaC13H14F4N2O6S
Molecular Weight402.32 g/mol
Exact Mass402.05
IUPAC Name2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)NC(CO)C(=O)O
InChIInChI=1S/C13H14F4N2O6S/c14-7-1-2-9(8(5-7)13(15,16)17)19-26(24,25)4-3-11(21)18-10(6-20)12(22)23/h1-2,5,10,19-20H,3-4,6H2,(H,18,21)(H,22,23)
InChIKeyFOBDLQMSISFXJI-UHFFFAOYSA-N
XLogP0.54
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]propanoic acid
CID 19764012
ethyl 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxybutanoate
CID 54488344
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
CID 61153383
2-chloro-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
CID 83315794
(2S)-2-[(2,5-difluorophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61182472
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
3-[[2-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 19764013
2-[[4-bromo-2-(trifluoromethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 107332587
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533
methyl 3-[(4-fluoro-2-hydroxyphenyl)sulfamoyl]propanoate
CID 63675600
4-[(4-fluoro-2-methylphenyl)sulfamoyl]butanoic acid
CID 28773802
3-[(4-fluoro-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43361967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid (CID 19764016) is 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid is O=C(CCS(=O)(=O)Nc1ccc(F)cc1C(F)(F)F)NC(CO)C(=O)O.
What is the InChIKey of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid?
The InChIKey is FOBDLQMSISFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O6S/c14-7-1-2-9(8(5-7)13(15,16)17)19-26(24,25)4-3-11(21)18-10(6-20)12(22)23/h1-2,5,10,19-20H,3-4,6H2,(H,18,21)(H,22,23).
What are the key properties of 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid?
2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid has a molecular weight of 402.32 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]propanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19764016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).