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

C14H19FN2O3S — CID 43303930

IUPACethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C14H19FN2O3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyOTUQCNGIIUHKGT-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.96
Rot. Bonds8

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

ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate (PubChem CID 43303930) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
PubChem CID43303930
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Nameethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CSc1ccc(F)cc1N
InChIInChI=1S/C14H19FN2O3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18)
InChIKeyOTUQCNGIIUHKGT-UHFFFAOYSA-N
XLogP1.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.96
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

2-(2-amino-4-fluorophenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 43304176
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-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoate
CID 60625103
methyl N-[2-(2-amino-4-fluorophenyl)sulfanylacetyl]carbamate
CID 43304109
ethyl 4-[[2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetyl]amino]butanoate
CID 78909876
2-(2-amino-4-fluorophenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 43304409
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
methyl 4-[[2-[(3-amino-4-pyridinyl)sulfanyl]acetyl]amino]butanoate
CID 43299937
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
4-(2-amino-4-fluorophenyl)sulfanylbutanehydrazide
CID 63581095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate (CID 43303930) is ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CSc1ccc(F)cc1N.
What is the InChIKey of ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate?
The InChIKey is OTUQCNGIIUHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-2-20-14(19)4-3-7-17-13(18)9-21-12-6-5-10(15)8-11(12)16/h5-6,8H,2-4,7,9,16H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate?
ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate has a molecular weight of 314.38 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-amino-4-fluorophenyl)sulfanylacetyl]amino]butanoate is sourced from PubChem (CID 43303930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).