4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid

C14H23NO2S — CID 65287244

IUPAC4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid
SMILESCC(C)(CCNCCc1cccs1)CCC(=O)O
InChIInChI=1S/C14H23NO2S/c1-14(2,7-5-13(16)17)8-10-15-9-6-12-4-3-11-18-12/h3-4,11,15H,5-10H2,1-2H3,(H,16,17)
InChIKeyFPMJYTLRRBTYNO-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.16
Rot. Bonds9

About 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid

4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid (PubChem CID 65287244) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid
PubChem CID65287244
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid
SMILESCC(C)(CCNCCc1cccs1)CCC(=O)O
InChIInChI=1S/C14H23NO2S/c1-14(2,7-5-13(16)17)8-10-15-9-6-12-4-3-11-18-12/h3-4,11,15H,5-10H2,1-2H3,(H,16,17)
InChIKeyFPMJYTLRRBTYNO-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.16
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

4-Amino-3-(2-thienyl)butanoic acid
CID 131689
(3S)-4-amino-3-thiophen-2-ylbutanoic acid
CID 15696512
4-Amino-3-(3-methylthiophen-2-yl)butanoic acid
CID 15696513
(3S)-4-amino-3-(3-methylthiophen-2-yl)butanoic acid
CID 44297348
3-Methyl-2-[(2-methyl-3-thiophen-2-ylpropanoyl)amino]pentanoic acid
CID 71915583
6-[2-(2-Fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid
CID 65287398
6-[2-(4-Fluorophenyl)sulfanylethylamino]-4,4-dimethylhexanoic acid
CID 65287421
3,3,3-Trifluoro-2-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]propanoic acid
CID 103257608
3-Thiophen-2-yl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110838663
6,6,6-Trifluoro-2-methyl-2-(thiophen-2-ylmethylamino)hexanoic acid
CID 116535572
6-[[2-(Trifluoromethyl)thiophen-3-yl]methylamino]hexanoic acid
CID 166247933
(3S,4S)-4-thiophen-2-ylpyrrolidine-3-carboxylic acid
CID 2762207

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid (CID 65287244) is 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid is CC(C)(CCNCCc1cccs1)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid?
The InChIKey is FPMJYTLRRBTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-14(2,7-5-13(16)17)8-10-15-9-6-12-4-3-11-18-12/h3-4,11,15H,5-10H2,1-2H3,(H,16,17).
What are the key properties of 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid?
4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid has a molecular weight of 269.41 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(2-thiophen-2-ylethylamino)hexanoic acid is sourced from PubChem (CID 65287244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).