3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid

C13H19NO2S — CID 116908085

IUPAC3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C(C)C(=O)O)N(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-9(13(15)16)12(14(2)3)10-5-7-11(17-4)8-6-10/h5-9,12H,1-4H3,(H,15,16)
InChIKeyHBTWFHOCAPKRHC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.73
Rot. Bonds5

About 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid

3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 116908085) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
PubChem CID116908085
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(C(C)C(=O)O)N(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-9(13(15)16)12(14(2)3)10-5-7-11(17-4)8-6-10/h5-9,12H,1-4H3,(H,15,16)
InChIKeyHBTWFHOCAPKRHC-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromophenyl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908037
3-(dimethylamino)-2-methyl-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 116908070
3-(dimethylamino)-3-(3-fluoro-4-methoxyphenyl)-2-methylpropanoic acid
CID 116908045
2-fluoro-2-(4-methylsulfanylphenyl)acetic acid
CID 22350081
2-[methyl-[1-(4-methylsulfanylphenyl)ethyl]amino]butanoic acid
CID 65067889
2-[acetyl(propan-2-yl)amino]-2-(4-methylsulfanylphenyl)acetic acid
CID 63704292
2-(N-methylanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84747006
2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684512
2-amino-N,N-dimethyl-2-(4-methylsulfanylphenyl)acetamide
CID 116850141
3-[[carboxy-(4-methylsulfanylphenyl)methyl]-ethylamino]propanoic acid
CID 84747020
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
4-[(1R)-1-(dimethylamino)-2-methylpropyl]benzoic acid
CID 118928762

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid (CID 116908085) is 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(C(C)C(=O)O)N(C)C)cc1.
What is the InChIKey of 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is HBTWFHOCAPKRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(13(15)16)12(14(2)3)10-5-7-11(17-4)8-6-10/h5-9,12H,1-4H3,(H,15,16).
What are the key properties of 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid?
3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methyl-3-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 116908085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).