tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate

C18H28N2O5S — CID 132578613

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NN(CCCC(=O)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5S/c1-17(2,3)24-15(22)19-20(16(23)25-18(4,5)6)11-7-9-13(21)14-10-8-12-26-14/h8,10,12H,7,9,11H2,1-6H3,(H,19,22)
InChIKeyNONJAEXSYZCOCX-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate (PubChem CID 132578613) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
PubChem CID132578613
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
SMILESCC(C)(C)OC(=O)NN(CCCC(=O)c1cccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5S/c1-17(2,3)24-15(22)19-20(16(23)25-18(4,5)6)11-7-9-13(21)14-10-8-12-26-14/h8,10,12H,7,9,11H2,1-6H3,(H,19,22)
InChIKeyNONJAEXSYZCOCX-UHFFFAOYSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 132578609
(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647141
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
CID 101410381
tert-butyl N-[(2R)-1-hydroxy-4-oxo-4-thiophen-2-ylbutan-2-yl]carbamate
CID 71508403
4-[ethyl(propan-2-yl)amino]-1-thiophen-2-ylbutan-1-one
CID 43792913
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
4-[bis(2-hydroxyethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60686397
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-(3-amino-1-oxo-1-thiophen-2-ylpropan-2-yl)carbamate
CID 67508736
4-[benzyl(ethyl)amino]-1-thiophen-2-ylbutan-1-one
CID 60687710
tert-butyl N-[(1,1,1-trifluoro-4-oxo-4-thiophen-2-ylbutan-2-ylidene)amino]carbamate
CID 3131610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate (CID 132578613) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate is CC(C)(C)OC(=O)NN(CCCC(=O)c1cccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate?
The InChIKey is NONJAEXSYZCOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-17(2,3)24-15(22)19-20(16(23)25-18(4,5)6)11-7-9-13(21)14-10-8-12-26-14/h8,10,12H,7,9,11H2,1-6H3,(H,19,22).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate has a molecular weight of 384.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate is sourced from PubChem (CID 132578613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).