2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid

C13H17F3N2O2S — CID 64711456

IUPAC2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-8(6-12(2,17-3)11(19)20)21-10-5-4-9(7-18-10)13(14,15)16/h4-5,7-8,17H,6H2,1-3H3,(H,19,20)
InChIKeyWRPXFNGBTTVJJV-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.03
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid

2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid (PubChem CID 64711456) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
PubChem CID64711456
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(C(F)(F)F)cn1)C(=O)O
InChIInChI=1S/C13H17F3N2O2S/c1-8(6-12(2,17-3)11(19)20)21-10-5-4-9(7-18-10)13(14,15)16/h4-5,7-8,17H,6H2,1-3H3,(H,19,20)
InChIKeyWRPXFNGBTTVJJV-UHFFFAOYSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
CID 64703368
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanamide
CID 64703761
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64705170
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 55180135
N-prop-2-ynyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 47145329
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64704367
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
1-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-one
CID 43426391
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
(2R)-N-cyclopropyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 95900158
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 64705302

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid (CID 64711456) is 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid is CNC(C)(CC(C)Sc1ccc(C(F)(F)F)cn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
The InChIKey is WRPXFNGBTTVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8(6-12(2,17-3)11(19)20)21-10-5-4-9(7-18-10)13(14,15)16/h4-5,7-8,17H,6H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid?
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid has a molecular weight of 322.35 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid is sourced from PubChem (CID 64711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).