N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C31H34NO4P — CID 122214534

IUPACN-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1cccc2ccccc12
InChIInChI=1S/C31H34NO4P/c1-31(2,3)32-29(33)28(22-21-23-13-6-4-7-14-23)36-37(35,25-17-8-5-9-18-25)30(34)27-20-12-16-24-15-10-11-19-26(24)27/h4-20,28,30,34H,21-22H2,1-3H3,(H,32,33)
InChIKeyCXDLFQOCTHXSCY-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.37
Rot. Bonds9

About N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214534) has the molecular formula C31H34NO4P and a molecular weight of 515.59 g/mol. Its IUPAC name is N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214534
Molecular FormulaC31H34NO4P
Molecular Weight515.59 g/mol
Exact Mass515.22
IUPAC NameN-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1cccc2ccccc12
InChIInChI=1S/C31H34NO4P/c1-31(2,3)32-29(33)28(22-21-23-13-6-4-7-14-23)36-37(35,25-17-8-5-9-18-25)30(34)27-20-12-16-24-15-10-11-19-26(24)27/h4-20,28,30,34H,21-22H2,1-3H3,(H,32,33)
InChIKeyCXDLFQOCTHXSCY-UHFFFAOYSA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.37
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(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214534) is N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1cccc2ccccc12.
What is the InChIKey of N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is CXDLFQOCTHXSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34NO4P/c1-31(2,3)32-29(33)28(22-21-23-13-6-4-7-14-23)36-37(35,25-17-8-5-9-18-25)30(34)27-20-12-16-24-15-10-11-19-26(24)27/h4-20,28,30,34H,21-22H2,1-3H3,(H,32,33).
What are the key properties of N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[hydroxy(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 515.59 g/mol, XLogP of 6.37, 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(naphthalen-1-yl)methyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).