tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate

C17H28N2O4S — CID 101410381

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(C)(C)c1cccs1
InChIInChI=1S/C17H28N2O4S/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)17(7,8)12-10-9-11-24-12/h9-11H,1-8H3,(H,18,20)
InChIKeyOSGAZFRDJDQJKV-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate (PubChem CID 101410381) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
PubChem CID101410381
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(C)(C)c1cccs1
InChIInChI=1S/C17H28N2O4S/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)17(7,8)12-10-9-11-24-12/h9-11H,1-8H3,(H,18,20)
InChIKeyOSGAZFRDJDQJKV-UHFFFAOYSA-N
XLogP4.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
CID 132578613
tert-butyl N-(4-amino-2-thiophen-2-ylbutan-2-yl)carbamate
CID 83693955
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
methyl N-(2-hydroxy-2-thiophen-2-ylpropyl)carbamate
CID 90499737
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl 2-(thiophen-2-ylamino)acetate
CID 57324703
ethyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxo-2-phenylpropanoate
CID 102590683
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-2-(2-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 54577862
tert-butyl N-[2-[[N'-methyl-N-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111581497
tert-butyl N-[2-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111581756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate (CID 101410381) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)C(C)(C)c1cccs1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate?
The InChIKey is OSGAZFRDJDQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-15(2,3)22-13(20)18-19(14(21)23-16(4,5)6)17(7,8)12-10-9-11-24-12/h9-11H,1-8H3,(H,18,20).
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate has a molecular weight of 356.49 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2-thiophen-2-ylpropan-2-yl)carbamate is sourced from PubChem (CID 101410381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).