ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate

C12H16N2O3S — CID 61343151

IUPACethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSc1ccncc1
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)9(2)14-11(15)8-18-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyYRBJSQUKDFCSRH-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.24
Rot. Bonds6

About ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate

ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate (PubChem CID 61343151) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
PubChem CID61343151
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Nameethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)CSc1ccncc1
InChIInChI=1S/C12H16N2O3S/c1-3-17-12(16)9(2)14-11(15)8-18-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,15)
InChIKeyYRBJSQUKDFCSRH-UHFFFAOYSA-N
XLogP1.24
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate
CID 81004061
(2S)-2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 61131663
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
N-(1-hydroxy-3-methylbutan-2-yl)-2-pyridin-4-ylsulfanylacetamide
CID 79255664
(2S)-4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 61156542
4-methyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]pentanoic acid
CID 43170168
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
ethyl (2R)-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 94194015
N-(3-hydroxy-2-methylpropyl)-2-pyridin-4-ylsulfanylacetamide
CID 65032260
N-(2-methoxyethoxy)-2-pyridin-4-ylsulfanylacetamide
CID 79676386
ethyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690912
N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 97237255

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate (CID 61343151) is ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate is CCOC(=O)C(C)NC(=O)CSc1ccncc1.
What is the InChIKey of ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
The InChIKey is YRBJSQUKDFCSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-17-12(16)9(2)14-11(15)8-18-10-4-6-13-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate?
ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate has a molecular weight of 268.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 61343151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).