[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C12H14N2O4S — CID 8841258

IUPAC[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCC(N)=O
InChIInChI=1S/C12H14N2O4S/c1-19-9-5-3-2-4-8(9)12(17)18-7-11(16)14-6-10(13)15/h2-5H,6-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeySKUGMBGRBCXKRI-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.17
Rot. Bonds6

About [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841258) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841258
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)NCC(N)=O
InChIInChI=1S/C12H14N2O4S/c1-19-9-5-3-2-4-8(9)12(17)18-7-11(16)14-6-10(13)15/h2-5H,6-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeySKUGMBGRBCXKRI-UHFFFAOYSA-N
XLogP0.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylsulfanylbenzoate
CID 8841118
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540064
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2539835
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540036
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841416
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
[2-(ethylamino)-2-oxoethyl] 2-[2-(ethylamino)-2-oxoethyl]sulfanylbenzoate
CID 2591123
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841258) is [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)NCC(N)=O.
What is the InChIKey of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is SKUGMBGRBCXKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-19-9-5-3-2-4-8(9)12(17)18-7-11(16)14-6-10(13)15/h2-5H,6-7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 282.32 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).