5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid

C13H14F3NO3S — CID 62033399

IUPAC5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)21-10-6-2-1-5-9(10)12(20)17-8-4-3-7-11(18)19/h1-2,5-6H,3-4,7-8H2,(H,17,20)(H,18,19)
InChIKeyDOEUGVRRRNYOJX-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.28
Rot. Bonds7

About 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid

5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid (PubChem CID 62033399) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
PubChem CID62033399
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)21-10-6-2-1-5-9(10)12(20)17-8-4-3-7-11(18)19/h1-2,5-6H,3-4,7-8H2,(H,17,20)(H,18,19)
InChIKeyDOEUGVRRRNYOJX-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(difluoromethylsulfanyl)benzoyl]amino]hexanoic acid
CID 43091720
8-[(2-fluorobenzoyl)amino]octanoic acid;molecular hydrogen
CID 157344175
8-[(2-bromobenzoyl)amino]octanoic acid
CID 10807216
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
N-(2-hydroxypropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 43427741
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
6-(naphthalene-1-carbonylamino)hexanoic acid
CID 14196780
N-(3-amino-2-hydroxy-3-oxopropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 106165344
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
5-[(2-chloro-3-fluorobenzoyl)amino]pentanoic acid
CID 81362822
5-[(2-propan-2-yloxybenzoyl)amino]pentanoic acid
CID 119235201

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid (CID 62033399) is 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid?
The InChIKey is DOEUGVRRRNYOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)21-10-6-2-1-5-9(10)12(20)17-8-4-3-7-11(18)19/h1-2,5-6H,3-4,7-8H2,(H,17,20)(H,18,19).
What are the key properties of 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid?
5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid has a molecular weight of 321.32 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethylsulfanyl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 62033399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).