ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate

C15H22N2O3S — CID 79126751

IUPACethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(N)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)5-4-8-17-14(18)10-21-12-6-7-13(16)11(2)9-12/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyWNMYJHPCLUXZSC-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.13
Rot. Bonds8

About ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate

ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate (PubChem CID 79126751) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
PubChem CID79126751
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(N)c(C)c1
InChIInChI=1S/C15H22N2O3S/c1-3-20-15(19)5-4-8-17-14(18)10-21-12-6-7-13(16)11(2)9-12/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18)
InChIKeyWNMYJHPCLUXZSC-UHFFFAOYSA-N
XLogP2.13
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
ethyl 4-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]butanoate
CID 60665471
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
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
ethyl 4-(3,4-dimethylphenyl)sulfanyl-3-oxobutanoate
CID 60644018
ethyl 4-[[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]butanoate
CID 61468927
ethyl 4-[[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 2409241
ethyl 2-(4-amino-3-carbamoylphenyl)sulfanylacetate
CID 54979960
3-(4-amino-3-methylphenyl)sulfanyl-N-ethylpropanamide
CID 79148198
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79126761
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-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate (CID 79126751) is ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1ccc(N)c(C)c1.
What is the InChIKey of ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate?
The InChIKey is WNMYJHPCLUXZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-20-15(19)5-4-8-17-14(18)10-21-12-6-7-13(16)11(2)9-12/h6-7,9H,3-5,8,10,16H2,1-2H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate has a molecular weight of 310.42 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-amino-3-methylphenyl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 79126751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).