tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate

C28H33N2O3P — CID 11306074

IUPACtert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N2O3P/c1-21(2)25(29-27(31)33-28(3,4)5)26(22-15-9-6-10-16-22)30-34(32,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21,25H,1-5H3,(H,29,31)/b30-26-/t25-/m0/s1
InChIKeyVRLBZDGGWSYXLI-YVARBQMLSA-N
MW476.56 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate (PubChem CID 11306074) has the molecular formula C28H33N2O3P and a molecular weight of 476.56 g/mol. Its IUPAC name is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate
PubChem CID11306074
Molecular FormulaC28H33N2O3P
Molecular Weight476.56 g/mol
Exact Mass476.22
IUPAC Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N2O3P/c1-21(2)25(29-27(31)33-28(3,4)5)26(22-15-9-6-10-16-22)30-34(32,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21,25H,1-5H3,(H,29,31)/b30-26-/t25-/m0/s1
InChIKeyVRLBZDGGWSYXLI-YVARBQMLSA-N
XLogP5.95
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate (CID 11306074) is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate?
The InChIKey is VRLBZDGGWSYXLI-YVARBQMLSA-N. The full InChI is InChI=1S/C28H33N2O3P/c1-21(2)25(29-27(31)33-28(3,4)5)26(22-15-9-6-10-16-22)30-34(32,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-21,25H,1-5H3,(H,29,31)/b30-26-/t25-/m0/s1.
What are the key properties of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-3-methyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 11306074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).