[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C14H17NO3S — CID 4788391

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-6-12(7-3-10)19-9-14(17)18-8-13(16)15-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyUXLZTXLUEKJOBB-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.91
Rot. Bonds6

About [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 4788391) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID4788391
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)NC2CC2)cc1
InChIInChI=1S/C14H17NO3S/c1-10-2-6-12(7-3-10)19-9-14(17)18-8-13(16)15-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,16)
InChIKeyUXLZTXLUEKJOBB-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687520
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
2-(Cyclopropylamino)-2-oxoethyl 2-(naphthalen-2-ylthio)acetate
CID 2356473
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2525653
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-fluorophenyl)sulfanylacetate
CID 24979827
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 24982898
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161527
[2-[1-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25161535

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 4788391) is [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)NC2CC2)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is UXLZTXLUEKJOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-2-6-12(7-3-10)19-9-14(17)18-8-13(16)15-11-4-5-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,16).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 279.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 4788391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).