N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide

C29H32NO4P — CID 122214548

IUPACN-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C#Cc1ccccc1
InChIInChI=1S/C29H32NO4P/c1-29(2,3)30-28(32)26(21-19-23-13-7-4-8-14-23)34-35(33,25-17-11-6-12-18-25)27(31)22-20-24-15-9-5-10-16-24/h4-18,26-27,31H,19,21H2,1-3H3,(H,30,32)
InChIKeyPUJDWLJVNYPQSG-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.89
Rot. Bonds8

About N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214548) has the molecular formula C29H32NO4P and a molecular weight of 489.55 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214548
Molecular FormulaC29H32NO4P
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC NameN-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C#Cc1ccccc1
InChIInChI=1S/C29H32NO4P/c1-29(2,3)30-28(32)26(21-19-23-13-7-4-8-14-23)34-35(33,25-17-11-6-12-18-25)27(31)22-20-24-15-9-5-10-16-24/h4-18,26-27,31H,19,21H2,1-3H3,(H,30,32)
InChIKeyPUJDWLJVNYPQSG-UHFFFAOYSA-N
XLogP4.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[hydroxy-[4-(trifluoromethyl)phenyl]methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214543
N-tert-butyl-2-[[hydroxy-(2-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214536
N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214540
N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214542
N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 122214544
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
CID 135064192
Oxo-[1-oxo-4-phenyl-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]oxy-phenylphosphanium
CID 135064193
[2-(Tert-butylamino)-1-cyclohexyl-2-oxoethoxy]-oxo-phenylphosphanium
CID 135065508
[1-(Tert-butylamino)-1-oxo-4-phenylbutan-2-yl]oxy-(4-methylphenyl)-oxophosphanium
CID 135065870
N-tert-butyl-2-[[cyclohexyl(hydroxy)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
CID 135065871
N-tert-butyl-2-cyclohexyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxyacetamide
CID 135065872

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214548) is N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)C#Cc1ccccc1.
What is the InChIKey of N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is PUJDWLJVNYPQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO4P/c1-29(2,3)30-28(32)26(21-19-23-13-7-4-8-14-23)34-35(33,25-17-11-6-12-18-25)27(31)22-20-24-15-9-5-10-16-24/h4-18,26-27,31H,19,21H2,1-3H3,(H,30,32).
What are the key properties of N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 489.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1-hydroxy-3-phenylprop-2-ynyl)-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).