tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C18H35N2O8P — CID 15180519

IUPACtert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCOP(=O)(CC(C(C)=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C18H35N2O8P/c1-10-25-29(24,26-11-2)12-14(13(3)21)20(16(23)28-18(7,8)9)19-15(22)27-17(4,5)6/h14H,10-12H2,1-9H3,(H,19,22)
InChIKeyXSLFYMXTOSFRIR-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 15180519) has the molecular formula C18H35N2O8P and a molecular weight of 438.46 g/mol. Its IUPAC name is tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID15180519
Molecular FormulaC18H35N2O8P
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Nametert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCCOP(=O)(CC(C(C)=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC
InChIInChI=1S/C18H35N2O8P/c1-10-25-29(24,26-11-2)12-14(13(3)21)20(16(23)28-18(7,8)9)19-15(22)27-17(4,5)6/h14H,10-12H2,1-9H3,(H,19,22)
InChIKeyXSLFYMXTOSFRIR-UHFFFAOYSA-N
XLogP3.89
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-diethoxyphosphoryl-2-phenylethyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15655170
tert-butyl N-(4-hydroxybutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11392545
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(3-oxopentan-2-yl)carbamate
CID 11823244
tert-butyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 134929543
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
tert-butyl N-[[ethoxy-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phosphoryl]methyl]carbamate
CID 10926216
tert-butyl N-butan-2-yl-N-diethoxyphosphorylcarbamate
CID 11130662
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]butanedithioate
CID 134919895
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 118965928
tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 72747858
tert-butyl N-[3-(diethoxyphosphorylamino)-3-oxopropyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 12007629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 15180519) is tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CCOP(=O)(CC(C(C)=O)N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is XSLFYMXTOSFRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2O8P/c1-10-25-29(24,26-11-2)12-14(13(3)21)20(16(23)28-18(7,8)9)19-15(22)27-17(4,5)6/h14H,10-12H2,1-9H3,(H,19,22).
What are the key properties of tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 438.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-diethoxyphosphoryl-3-oxobutan-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 15180519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).