2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

C21H27NO3S — CID 11326273

IUPAC2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C21H27NO3S/c1-21(2,3)16-9-11-17(12-10-16)26-19-8-6-5-7-18(19)25-14-13-22(4)15-20(23)24/h5-12H,13-15H2,1-4H3,(H,23,24)
InChIKeyOSPYRSZQFUEPHJ-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.53
Rot. Bonds8

About 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid

2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (PubChem CID 11326273) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
PubChem CID11326273
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid
SMILESCN(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O
InChIInChI=1S/C21H27NO3S/c1-21(2,3)16-9-11-17(12-10-16)26-19-8-6-5-7-18(19)25-14-13-22(4)15-20(23)24/h5-12H,13-15H2,1-4H3,(H,23,24)
InChIKeyOSPYRSZQFUEPHJ-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Methyl(2-(2-(phenylthio)phenoxy)ethyl)amino)acetic acid
CID 44414119
2-((2-(2-(3-Fluorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11772006
(S)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414587
2-((1-(2-(3-Fluorophenylthio)phenoxy)butan-2-yl)(methyl)amino)acetic acid
CID 44414326
2-((1-(2-(3-Fluorophenylthio)phenoxy)-3-methylbutan-2-yl)(methyl)amino)acetic acid
CID 44414568
(R)-2-((1-(2-(3-fluorophenylthio)phenoxy)propan-2-yl)(methyl)amino)acetic acid
CID 44414569
2-((2-(2-(4-Methoxyphenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 44414638
2-((2-(2-(4-Fluorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 44414639
2-(Methyl(2-(2-(p-tolylthio)phenoxy)ethyl)amino)acetic acid
CID 44414640
2-[2-[2-(3-Fluorophenyl)sulfanylphenoxy]propyl-methylamino]acetic acid
CID 11210260
2-[3-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]pyrrolidin-1-yl]propanoic Acid
CID 11304450
2-[methyl-[2-[2-[4-(trifluoromethyl)phenyl]sulfanylphenoxy]ethyl]amino]acetic Acid
CID 11417761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid (CID 11326273) is 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is CN(CCOc1ccccc1Sc1ccc(C(C)(C)C)cc1)CC(=O)O.
What is the InChIKey of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
The InChIKey is OSPYRSZQFUEPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-21(2,3)16-9-11-17(12-10-16)26-19-8-6-5-7-18(19)25-14-13-22(4)15-20(23)24/h5-12H,13-15H2,1-4H3,(H,23,24).
What are the key properties of 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid?
2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid has a molecular weight of 373.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-tert-butylphenyl)sulfanylphenoxy]ethyl-methylamino]acetic acid is sourced from PubChem (CID 11326273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).