2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid

C14H21NO2S — CID 43803729

IUPAC2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-15(6-2)14(3,13(16)17)11-7-9-12(18-4)10-8-11/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeySBDVTKIRZPRJKT-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.05
Rot. Bonds6

About 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid

2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 43803729) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
PubChem CID43803729
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
SMILESCCN(CC)C(C)(C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C14H21NO2S/c1-5-15(6-2)14(3,13(16)17)11-7-9-12(18-4)10-8-11/h7-10H,5-6H2,1-4H3,(H,16,17)
InChIKeySBDVTKIRZPRJKT-UHFFFAOYSA-N
XLogP3.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(diethylamino)-2-(4-fluorophenyl)propanoic acid
CID 43803570
2-(diethylamino)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 54880722
2-(diethylamino)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 43803665
2-(diethylamino)-2-(2,6-difluorophenyl)propanoic acid
CID 43803617
2-[ethyl(methyl)amino]-2-(4-fluorophenyl)propanoic acid
CID 82238470
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
CID 54137671
(E)-2-methyl-2-(4-methylsulfanylphenyl)hex-3-enedioic acid
CID 175973541
2-(2-chlorophenyl)-2-(diethylamino)propanoic acid
CID 43803614
2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803548
2-[acetyl(ethyl)amino]-2-(4-ethylphenyl)propanoic acid
CID 63703764
3-hydroxy-2-methyl-3-(4-methylsulfanylphenyl)butanoic acid
CID 62399021
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid (CID 43803729) is 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid is CCN(CC)C(C)(C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is SBDVTKIRZPRJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-5-15(6-2)14(3,13(16)17)11-7-9-12(18-4)10-8-11/h7-10H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid?
2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 43803729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).