(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate

C12H15NO3S — CID 2583585

IUPAC(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)17-7-6-12(15)16-8-11(13)14/h2-5H,6-8H2,1H3,(H2,13,14)
InChIKeyAUGZLRVDHZOAGN-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.51
Rot. Bonds6

About (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate

(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 2583585) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID2583585
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(N)=O)cc1
InChIInChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)17-7-6-12(15)16-8-11(13)14/h2-5H,6-8H2,1H3,(H2,13,14)
InChIKeyAUGZLRVDHZOAGN-UHFFFAOYSA-N
XLogP1.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
CID 86888713
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 29155630

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate (CID 2583585) is (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(N)=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is AUGZLRVDHZOAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9-2-4-10(5-3-9)17-7-6-12(15)16-8-11(13)14/h2-5H,6-8H2,1H3,(H2,13,14).
What are the key properties of (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate?
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 253.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 2583585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).