[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C15H21NO4S — CID 2693253

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-15(2,3)16-13(17)9-20-14(18)11-7-6-10(21-5)8-12(11)19-4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyGWWYPXYDVNUMKL-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.49
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2693253) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2693253
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)NC(C)(C)C
InChIInChI=1S/C15H21NO4S/c1-15(2,3)16-13(17)9-20-14(18)11-7-6-10(21-5)8-12(11)19-4/h6-8H,9H2,1-5H3,(H,16,17)
InChIKeyGWWYPXYDVNUMKL-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014292
[2-(hexylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200777
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525064
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200783
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2448432
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7364201

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2693253) is [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is GWWYPXYDVNUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)16-13(17)9-20-14(18)11-7-6-10(21-5)8-12(11)19-4/h6-8H,9H2,1-5H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2693253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).