2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid

C13H16FNO4S — CID 119242624

IUPAC2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(CC(=O)NCCSCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S/c1-19-11-3-2-9(6-10(11)14)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWBAGCDVYHUJTCO-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.31
Rot. Bonds8

About 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242624) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242624
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCOc1ccc(CC(=O)NCCSCC(=O)O)cc1F
InChIInChI=1S/C13H16FNO4S/c1-19-11-3-2-9(6-10(11)14)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWBAGCDVYHUJTCO-UHFFFAOYSA-N
XLogP1.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(3,4-difluorophenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 120526546
2-(3-fluoro-4-methoxyphenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103800898
N-[2-[(5-bromothiophen-2-yl)methylsulfanyl]ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 18278621
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
2-(3-fluoro-4-methoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60682387
2-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 113427666
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667587
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9042461
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667128
N-(2-benzylsulfanylethyl)-2-(4-methoxy-3-methylphenyl)acetamide
CID 100765199

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119242624) is 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid is COc1ccc(CC(=O)NCCSCC(=O)O)cc1F.
What is the InChIKey of 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is WBAGCDVYHUJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-11-3-2-9(6-10(11)14)7-12(16)15-4-5-20-8-13(17)18/h2-3,6H,4-5,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 301.34 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).