ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate

C15H21NO3S — CID 60625103

IUPACethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H21NO3S/c1-3-19-15(18)5-4-10-16-14(17)11-20-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyYSQIBOYVPXTJGA-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.55
Rot. Bonds8

About ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate (PubChem CID 60625103) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
PubChem CID60625103
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Nameethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C15H21NO3S/c1-3-19-15(18)5-4-10-16-14(17)11-20-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyYSQIBOYVPXTJGA-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate 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

ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
CID 79126751
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
CID 43303930
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
N-carbamoyl-2-(4-methylphenyl)sulfanylacetamide
CID 8752877
N-(2-amino-2-methylpropyl)-2-(4-methylphenyl)sulfanylacetamide;hydrochloride
CID 119625677
ethyl 4-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoate
CID 60648259
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
ethyl 4-[[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]amino]butanoate
CID 51139099
ethyl 4-[(2-butylsulfanylacetyl)amino]butanoate
CID 60625559
ethyl 4-[[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]butanoate
CID 16518287

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate (CID 60625103) is ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1ccc(C)cc1.
What is the InChIKey of ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate?
The InChIKey is YSQIBOYVPXTJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-19-15(18)5-4-10-16-14(17)11-20-13-8-6-12(2)7-9-13/h6-9H,3-5,10-11H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate has a molecular weight of 295.40 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 60625103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).