tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate

C20H37N3O6S — CID 145013122

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)/C(=N\SC1CCCOC1)OC(C)(C)C
InChIInChI=1S/C20H37N3O6S/c1-18(2,3)27-15(22-30-14-11-10-12-26-13-14)23(17(25)29-20(7,8)9)21-16(24)28-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)/b22-15+
InChIKeyFFHZERLBTBSITI-PXLXIMEGSA-N
MW447.60 g/mol
LogP4.66
Rot. Bonds2

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate (PubChem CID 145013122) has the molecular formula C20H37N3O6S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate
PubChem CID145013122
Molecular FormulaC20H37N3O6S
Molecular Weight447.60 g/mol
Exact Mass447.24
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)/C(=N\SC1CCCOC1)OC(C)(C)C
InChIInChI=1S/C20H37N3O6S/c1-18(2,3)27-15(22-30-14-11-10-12-26-13-14)23(17(25)29-20(7,8)9)21-16(24)28-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)/b22-15+
InChIKeyFFHZERLBTBSITI-PXLXIMEGSA-N
XLogP4.66
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-(oxan-3-ylmethyl)carbamate
CID 63788882
tert-butyl N-[3-(oxan-3-ylamino)cyclobutyl]carbamate
CID 80562358
tert-butyl N-[(1R)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
CID 98010402
tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
CID 98010403
tert-butyl N-cyclopropyl-N-[2-(oxan-3-ylmethylamino)ethyl]carbamate
CID 103921902
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
tert-butyl N-cyclopropyl-N-[3-(oxan-3-ylmethylamino)propyl]carbamate
CID 103922815
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl N-cyclopropyl-N-[2-(oxepan-4-ylamino)ethyl]carbamate
CID 103894802
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate (CID 145013122) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)/C(=N\SC1CCCOC1)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate?
The InChIKey is FFHZERLBTBSITI-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H37N3O6S/c1-18(2,3)27-15(22-30-14-11-10-12-26-13-14)23(17(25)29-20(7,8)9)21-16(24)28-19(4,5)6/h14H,10-13H2,1-9H3,(H,21,24)/b22-15+.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate has a molecular weight of 447.60 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(E)-C-[(2-methylpropan-2-yl)oxy]-N-(oxan-3-ylsulfanyl)carbonimidoyl]carbamate is sourced from PubChem (CID 145013122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).