2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid

C19H21ClFNO3S — CID 11749878

IUPAC2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(C)COc1ccccc1Sc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFNO3S/c1-3-22(11-19(23)24)13(2)12-25-17-6-4-5-7-18(17)26-14-8-9-16(21)15(20)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyMCAYOEPKUORZMI-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.80
Rot. Bonds9

About 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid

2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid (PubChem CID 11749878) has the molecular formula C19H21ClFNO3S and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid
PubChem CID11749878
Molecular FormulaC19H21ClFNO3S
Molecular Weight397.90 g/mol
Exact Mass397.09
IUPAC Name2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C(C)COc1ccccc1Sc1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21ClFNO3S/c1-3-22(11-19(23)24)13(2)12-25-17-6-4-5-7-18(17)26-14-8-9-16(21)15(20)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,23,24)
InChIKeyMCAYOEPKUORZMI-UHFFFAOYSA-N
XLogP4.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-1-(2-(2-(3-chlorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 11372350
(S)-1-(2-(5-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414452
(S)-1-(2-(4-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414479
2-(Methyl(2-(2-(phenylthio)phenoxy)ethyl)amino)acetic acid
CID 44414119
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11325613
2-((2-(2-(3-Chlorophenylthio)phenoxy)ethyl)(ethyl)amino)acetic acid
CID 11439977
2-((2-(2-(4-Chlorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11739625
2-((2-(2-(3-Fluorophenylthio)phenoxy)ethyl)(methyl)amino)acetic acid
CID 11772006
(S)-1-(2-(3-chloro-2-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414478
(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
(S)-1-(2-(2-chloro-6-(3-fluorophenylthio)phenoxy)ethyl)pyrrolidine-2-carboxylic acid
CID 44414453

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid?
The IUPAC name of 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid (CID 11749878) is 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid?
The canonical SMILES for 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid is CCN(CC(=O)O)C(C)COc1ccccc1Sc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid?
The InChIKey is MCAYOEPKUORZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3S/c1-3-22(11-19(23)24)13(2)12-25-17-6-4-5-7-18(17)26-14-8-9-16(21)15(20)10-14/h4-10,13H,3,11-12H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid?
2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid has a molecular weight of 397.90 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-chloro-4-fluorophenyl)sulfanylphenoxy]propan-2-yl-ethylamino]acetic acid is sourced from PubChem (CID 11749878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).