3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid

C14H19NO4S — CID 60832305

IUPAC3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid
SMILESCOCCSCC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-19-9-10-20-11-13(16)15(8-7-14(17)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,18)
InChIKeySVLQLTURFQKGST-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.87
Rot. Bonds9

About 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid

3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid (PubChem CID 60832305) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid.

Molecular Properties

Compound Name3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid
PubChem CID60832305
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid
SMILESCOCCSCC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-19-9-10-20-11-13(16)15(8-7-14(17)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,18)
InChIKeySVLQLTURFQKGST-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
N-(3-amino-3-sulfanylidenepropyl)-3-methoxy-N-phenylpropanamide
CID 62590595
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036
3-[N-(2-methoxypropanoyl)anilino]propanoic acid
CID 113374728
3-(N-(2-butylsulfanylacetyl)-2-methylanilino)propanoic acid
CID 60832820
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
3-(N-octanoylanilino)propanoic acid
CID 60831115
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215
1-(2-methoxyethyl)-3-methyl-1-phenylurea
CID 143444649
3-(4-fluoro-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321758
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid?
The IUPAC name of 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid (CID 60832305) is 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid.
What is the SMILES notation for 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid?
The canonical SMILES for 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid is COCCSCC(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid?
The InChIKey is SVLQLTURFQKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-9-10-20-11-13(16)15(8-7-14(17)18)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,17,18).
What are the key properties of 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid?
3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-(2-methoxyethylsulfanyl)acetyl]anilino)propanoic acid is sourced from PubChem (CID 60832305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).