2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid

C13H14F3NO3S — CID 61012642

IUPAC2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyJXPNQOLRZLZREN-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.24
Rot. Bonds6

About 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid

2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid (PubChem CID 61012642) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
PubChem CID61012642
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyJXPNQOLRZLZREN-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
N,N-bis(2-hydroxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 61236211
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
2-[[4-(methylsulfonylmethyl)benzoyl]-propylamino]acetic acid
CID 61012373
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
2-[[4-(propan-2-yloxymethyl)benzoyl]-propylamino]acetic acid
CID 61013289
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 17467417
2-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoyl]-propylamino]acetic acid
CID 119205381
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405
2-[[4-(butan-2-ylsulfamoyl)benzoyl]-propylamino]acetic acid
CID 119204732

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid (CID 61012642) is 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid is CCCN(CC(=O)O)C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
The InChIKey is JXPNQOLRZLZREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-2-7-17(8-11(18)19)12(20)9-3-5-10(6-4-9)21-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid?
2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid has a molecular weight of 321.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[4-(trifluoromethylsulfanyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 61012642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).