4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid

C14H19NO4S — CID 43665750

IUPAC4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid
SMILESCOCCSCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-8-9-20-10-13(16)15-7-6-11-2-4-12(5-3-11)14(17)18/h2-5H,6-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFLHAUFFEJFFPIJ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.42
Rot. Bonds9

About 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid

4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid (PubChem CID 43665750) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid
PubChem CID43665750
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid
SMILESCOCCSCC(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-19-8-9-20-10-13(16)15-7-6-11-2-4-12(5-3-11)14(17)18/h2-5H,6-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyFLHAUFFEJFFPIJ-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.42
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

4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
6-[[2-(2-methoxyethylsulfanyl)acetyl]amino]pyridine-3-carboxylic acid
CID 61320229
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
4-[2-[(2-pentoxyacetyl)amino]ethyl]benzoic acid
CID 119168616
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
methyl 3-[[2-(2-phenylethylsulfanyl)acetyl]amino]propanoate
CID 60715884
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66233283
4-[2-(3-methoxypropylsulfonylamino)ethyl]benzoic acid
CID 63290444
4-[2-[3-(2,2-dimethylpropanoylamino)propanoylamino]ethyl]benzoic acid
CID 75415241

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid (CID 43665750) is 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid is COCCSCC(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid?
The InChIKey is FLHAUFFEJFFPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-8-9-20-10-13(16)15-7-6-11-2-4-12(5-3-11)14(17)18/h2-5H,6-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid?
4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 43665750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).