2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid

C13H14N2O4S — CID 119242589

IUPAC2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESN#Cc1ccc(OCC(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)19-8-12(16)15-5-6-20-9-13(17)18/h1-4H,5-6,8-9H2,(H,15,16)(H,17,18)
InChIKeyAWRUNCGKBBURSG-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.87
Rot. Bonds8

About 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242589) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242589
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESN#Cc1ccc(OCC(=O)NCCSCC(=O)O)cc1
InChIInChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)19-8-12(16)15-5-6-20-9-13(17)18/h1-4H,5-6,8-9H2,(H,15,16)(H,17,18)
InChIKeyAWRUNCGKBBURSG-UHFFFAOYSA-N
XLogP0.87
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(4-cyanophenoxy)acetamide
CID 7582555
2-(4-cyanophenoxy)-N-(2-sulfamoylethyl)acetamide
CID 43552443
3-[[2-(4-cyanophenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369712
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
2-[2-[[4-(2-amino-2-oxoethoxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242302
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
2-(4-cyanophenoxy)-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 60731032
N-(2-bromoprop-2-enyl)-2-(4-cyanophenoxy)acetamide
CID 113227551
2-[2-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
2-(4-cyanophenoxy)-N-(2-methyl-2-methylsulfanylpropyl)acetamide
CID 115665013
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid (CID 119242589) is 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid is N#Cc1ccc(OCC(=O)NCCSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is AWRUNCGKBBURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-7-10-1-3-11(4-2-10)19-8-12(16)15-5-6-20-9-13(17)18/h1-4H,5-6,8-9H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 294.33 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-cyanophenoxy)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).