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

C28H34NO4P — CID 122214544

IUPACN-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCc1ccc(C(O)P(=O)(OC(CCc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H34NO4P/c1-21-15-18-23(19-16-21)27(31)34(32,24-13-9-6-10-14-24)33-25(26(30)29-28(2,3)4)20-17-22-11-7-5-8-12-22/h5-16,18-19,25,27,31H,17,20H2,1-4H3,(H,29,30)
InChIKeyTZNXBDXALZDOQQ-UHFFFAOYSA-N
MW479.56 g/mol
LogP5.52
Rot. Bonds9

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

N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214544) has the molecular formula C28H34NO4P and a molecular weight of 479.56 g/mol. Its IUPAC name is N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214544
Molecular FormulaC28H34NO4P
Molecular Weight479.56 g/mol
Exact Mass479.22
IUPAC NameN-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCc1ccc(C(O)P(=O)(OC(CCc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H34NO4P/c1-21-15-18-23(19-16-21)27(31)34(32,24-13-9-6-10-14-24)33-25(26(30)29-28(2,3)4)20-17-22-11-7-5-8-12-22/h5-16,18-19,25,27,31H,17,20H2,1-4H3,(H,29,30)
InChIKeyTZNXBDXALZDOQQ-UHFFFAOYSA-N
XLogP5.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214544) is N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is Cc1ccc(C(O)P(=O)(OC(CCc2ccccc2)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is TZNXBDXALZDOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO4P/c1-21-15-18-23(19-16-21)27(31)34(32,24-13-9-6-10-14-24)33-25(26(30)29-28(2,3)4)20-17-22-11-7-5-8-12-22/h5-16,18-19,25,27,31H,17,20H2,1-4H3,(H,29,30).
What are the key properties of N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[hydroxy-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 479.56 g/mol, XLogP of 5.52, 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-(4-methylphenyl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).