4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid

C14H17F3N2O3S — CID 120528641

IUPAC4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccnc1SC(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)6-9(13(21)22)7-19-11(20)10-4-3-5-18-12(10)23-14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQUPAZUJSUOTBSW-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.17
Rot. Bonds7

About 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid

4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid (PubChem CID 120528641) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
PubChem CID120528641
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC Name4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
SMILESCC(C)CC(CNC(=O)c1cccnc1SC(F)(F)F)C(=O)O
InChIInChI=1S/C14H17F3N2O3S/c1-8(2)6-9(13(21)22)7-19-11(20)10-4-3-5-18-12(10)23-14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyQUPAZUJSUOTBSW-UHFFFAOYSA-N
XLogP3.17
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid
CID 120528438
N-[[1-(1-hydroxy-2-methylpropyl)cyclopropyl]methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 75444693
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
N-[2-(2-methylphenoxy)ethyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47859052
N-[(2R)-2-hydroxypropyl]-2-methylsulfanylpyridine-3-carboxamide
CID 83032320
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
4-methyl-2-[[(3-prop-2-enoxypyridine-2-carbonyl)amino]methyl]pentanoic acid
CID 120528498
N-[[3-(methoxymethyl)phenyl]methyl]-2-(trifluoromethylsulfanyl)pyridine-3-carboxamide
CID 47856181
N-ethyl-2-propan-2-ylsulfanylpyridine-3-carboxamide
CID 47038893
N-(2-hydroxypropyl)-2-(trifluoromethylsulfanyl)benzamide
CID 43427741
N-(4-hydroxy-2-methylpentyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111447058
2-[[[2-(ethylsulfonylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 119253441

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid (CID 120528641) is 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid is CC(C)CC(CNC(=O)c1cccnc1SC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
The InChIKey is QUPAZUJSUOTBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(2)6-9(13(21)22)7-19-11(20)10-4-3-5-18-12(10)23-14(15,16)17/h3-5,8-9H,6-7H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid?
4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid has a molecular weight of 350.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[2-(trifluoromethylsulfanyl)pyridine-3-carbonyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 120528641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).