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

C14H19NO4S — CID 119241694

IUPAC2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(OCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-4-12(11(2)7-10)19-8-13(16)15-5-6-20-9-14(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWNDDJOOEBGIGEC-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.62
Rot. Bonds8

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

2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241694) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241694
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(OCC(=O)NCCSCC(=O)O)c(C)c1
InChIInChI=1S/C14H19NO4S/c1-10-3-4-12(11(2)7-10)19-8-13(16)15-5-6-20-9-14(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWNDDJOOEBGIGEC-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
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-(2,4,6-trimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241879
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931
2-(2,4-dimethylphenoxy)-N-ethylacetamide
CID 965411
2-[2-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241786
N-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethyl]-3,3-dimethylbutanamide
CID 108571573
2-(2,4-dimethylphenoxy)-N-(3,3-diphenylpropyl)acetamide
CID 39939589
2-(2,4-dimethylphenoxy)-N-[2-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 26457209
N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 108539806
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410
2-(2,4-dimethylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]acetamide
CID 38427451
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]acetate
CID 7275245
N-(cyanomethyl)-2-(2,4-dimethylphenoxy)acetamide
CID 62399924

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid (CID 119241694) is 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid is Cc1ccc(OCC(=O)NCCSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is WNDDJOOEBGIGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-3-4-12(11(2)7-10)19-8-13(16)15-5-6-20-9-14(17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2,4-dimethylphenoxy)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).