N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C27H32NO4P — CID 122214540

IUPACN-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C27H32NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4-18,24,26,30H,19-20H2,1-3H3,(H,28,29)
InChIKeyABVYEKWKGFFOCE-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.21
Rot. Bonds9

About N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214540) has the molecular formula C27H32NO4P and a molecular weight of 465.53 g/mol. Its IUPAC name is N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214540
Molecular FormulaC27H32NO4P
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC NameN-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C27H32NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4-18,24,26,30H,19-20H2,1-3H3,(H,28,29)
InChIKeyABVYEKWKGFFOCE-UHFFFAOYSA-N
XLogP5.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214540) is N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is ABVYEKWKGFFOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32NO4P/c1-27(2,3)28-25(29)24(20-19-21-13-7-4-8-14-21)32-33(31,23-17-11-6-12-18-23)26(30)22-15-9-5-10-16-22/h4-18,24,26,30H,19-20H2,1-3H3,(H,28,29).
What are the key properties of N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 465.53 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[hydroxy(phenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).