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

C26H29N2O3P — CID 11465046

IUPACtert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N2O3P/c1-20(27-25(29)31-26(2,3)4)24(21-14-8-5-9-15-21)28-32(30,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,27,29)/b28-24+/t20-/m0/s1
InChIKeyGXCHAUJRMFUBEJ-XITAALQNSA-N
MW448.50 g/mol
LogP5.32
Rot. Bonds6

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

tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate (PubChem CID 11465046) has the molecular formula C26H29N2O3P and a molecular weight of 448.50 g/mol. Its IUPAC name is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
PubChem CID11465046
Molecular FormulaC26H29N2O3P
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Nametert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N\P(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N2O3P/c1-20(27-25(29)31-26(2,3)4)24(21-14-8-5-9-15-21)28-32(30,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,27,29)/b28-24+/t20-/m0/s1
InChIKeyGXCHAUJRMFUBEJ-XITAALQNSA-N
XLogP5.32
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.32
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-1-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate (CID 11465046) is tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate is 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-1-phenylpropan-2-yl]carbamate?
The InChIKey is GXCHAUJRMFUBEJ-XITAALQNSA-N. The full InChI is InChI=1S/C26H29N2O3P/c1-20(27-25(29)31-26(2,3)4)24(21-14-8-5-9-15-21)28-32(30,22-16-10-6-11-17-22)23-18-12-7-13-19-23/h5-20H,1-4H3,(H,27,29)/b28-24+/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate?
tert-butyl N-[(1Z,2S)-1-diphenylphosphorylimino-1-phenylpropan-2-yl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 5.32, 6 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-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11465046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).