ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate

C12H23NO3S — CID 54901432

IUPACethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)CSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-6-13(8-11(15)16-7-2)10(14)9-17-12(3,4)5/h6-9H2,1-5H3
InChIKeyFGRGSHIUUMJMIX-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.93
Rot. Bonds6

About ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate

ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate (PubChem CID 54901432) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate
PubChem CID54901432
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate
SMILESCCOC(=O)CN(CC)C(=O)CSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-6-13(8-11(15)16-7-2)10(14)9-17-12(3,4)5/h6-9H2,1-5H3
InChIKeyFGRGSHIUUMJMIX-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[tert-butylcarbamoyl(ethyl)amino]acetate
CID 61012269
ethyl 2-[carbonochloridoyl(ethyl)amino]acetate
CID 168874340
2-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55002388
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
ethyl 2-[ethyl-(2-methylsulfonylacetyl)amino]acetate
CID 61342746
ethyl 2-[ethyl(2-methylpropanoyl)amino]acetate
CID 61021514
ethyl 2-[ethyl(5-hydroxypentanoyl)amino]acetate
CID 107860351
ethyl 2-[ethyl(4-methylpentanoyl)amino]acetate
CID 61012376
2-[carboxymethyl-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]acetic acid
CID 63644812
3-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428627
2-[2-(diethylamino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223331
ethyl 2-(diethylcarbamoylamino)acetate
CID 43385178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate?
The IUPAC name of ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate (CID 54901432) is ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate?
The canonical SMILES for ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate is CCOC(=O)CN(CC)C(=O)CSC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate?
The InChIKey is FGRGSHIUUMJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-6-13(8-11(15)16-7-2)10(14)9-17-12(3,4)5/h6-9H2,1-5H3.
What are the key properties of ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate?
ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate has a molecular weight of 261.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate is sourced from PubChem (CID 54901432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).