[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C17H22N2O4S2 — CID 7744216

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)19-16(22)18-13(20)10-23-14(21)11-4-6-12(7-5-11)15-24-8-9-25-15/h4-7,15H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyBPKGMTXTNGHSPI-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.95
Rot. Bonds4

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744216) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744216
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C17H22N2O4S2/c1-17(2,3)19-16(22)18-13(20)10-23-14(21)11-4-6-12(7-5-11)15-24-8-9-25-15/h4-7,15H,8-10H2,1-3H3,(H2,18,19,20,22)
InChIKeyBPKGMTXTNGHSPI-UHFFFAOYSA-N
XLogP2.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744263
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744279
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744451
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2417901
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-(2-ethylanilino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744457
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744480
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595513
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744216) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is BPKGMTXTNGHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-17(2,3)19-16(22)18-13(20)10-23-14(21)11-4-6-12(7-5-11)15-24-8-9-25-15/h4-7,15H,8-10H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 382.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).