2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid

C14H21NO2S — CID 119913278

IUPAC2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
SMILESCc1ccc(SCCN(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2S/c1-10-5-6-13(9-11(10)2)18-8-7-15(4)12(3)14(16)17/h5-6,9,12H,7-8H2,1-4H3,(H,16,17)
InChIKeyQSHUVCUSHYGAAH-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.80
Rot. Bonds6

About 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid

2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid (PubChem CID 119913278) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
PubChem CID119913278
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid
SMILESCc1ccc(SCCN(C)C(C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO2S/c1-10-5-6-13(9-11(10)2)18-8-7-15(4)12(3)14(16)17/h5-6,9,12H,7-8H2,1-4H3,(H,16,17)
InChIKeyQSHUVCUSHYGAAH-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Carboxymethyl(2-naphthalen-2-ylsulfanylethyl)amino]acetic acid
CID 12816429
2-[Methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 43442569
2-[Cyclopropyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 60832923
2-[Propan-2-yl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 60839643
2-[Propyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61007733
2-[Ethyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 61011878
2-[Methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]butanoic acid
CID 61816457
2-[Methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62638705
2-Methyl-2-[methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]propanoic acid
CID 62822309
2-[2-(4-Methylphenyl)sulfanylethyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258120
2-[Prop-2-enyl-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]amino]acetic acid
CID 79269711
2-[Methyl-[2-[3-(trifluoromethyl)phenyl]sulfanylacetyl]amino]propanoic acid
CID 119358208

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid (CID 119913278) is 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid is Cc1ccc(SCCN(C)C(C)C(=O)O)cc1C.
What is the InChIKey of 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid?
The InChIKey is QSHUVCUSHYGAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-10-5-6-13(9-11(10)2)18-8-7-15(4)12(3)14(16)17/h5-6,9,12H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid?
2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid has a molecular weight of 267.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylphenyl)sulfanylethyl-methylamino]propanoic acid is sourced from PubChem (CID 119913278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).