tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C22H37N2O7P — CID 15655170

IUPACtert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N2O7P/c1-9-28-32(27,29-10-2)18(16-17-14-12-11-13-15-17)24(20(26)31-22(6,7)8)23-19(25)30-21(3,4)5/h11-15,18H,9-10,16H2,1-8H3,(H,23,25)
InChIKeyLXPFMRGEOKCXLU-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.50
Rot. Bonds8

About tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 15655170) has the molecular formula C22H37N2O7P and a molecular weight of 472.52 g/mol. Its IUPAC name is tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID15655170
Molecular FormulaC22H37N2O7P
Molecular Weight472.52 g/mol
Exact Mass472.23
IUPAC Nametert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCOP(=O)(OCC)C(Cc1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N2O7P/c1-9-28-32(27,29-10-2)18(16-17-14-12-11-13-15-17)24(20(26)31-22(6,7)8)23-19(25)30-21(3,4)5/h11-15,18H,9-10,16H2,1-8H3,(H,23,25)
InChIKeyLXPFMRGEOKCXLU-UHFFFAOYSA-N
XLogP5.50
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
tert-butyl N-[1-[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]-2-phenylethyl]carbamate
CID 11004728
bromomethylbenzene;tert-butyl 2-diethoxyphosphoryl-3-phenylpropanoate
CID 157202616
tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15180519
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-(3-diethoxyphosphoryl-3-fluoropropyl)-N-phenylmethoxycarbamate
CID 46867284
(2S)-2-[[benzyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]amino]-3-phenylpropanoic acid
CID 18651118
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
tert-butyl N-[(Z)-4-cyano-4-diethoxyphosphoryl-3-hydroxy-1-phenylbut-3-en-2-yl]carbamate
CID 10410087
benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
CID 102295084
tert-butyl N-benzyl-N-[(2S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhex-3-en-2-yl]carbamate
CID 91004937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 15655170) is tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CCOP(=O)(OCC)C(Cc1ccccc1)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is LXPFMRGEOKCXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N2O7P/c1-9-28-32(27,29-10-2)18(16-17-14-12-11-13-15-17)24(20(26)31-22(6,7)8)23-19(25)30-21(3,4)5/h11-15,18H,9-10,16H2,1-8H3,(H,23,25).
What are the key properties of tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 472.52 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 15655170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).