N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide

C27H31ClNO4P — CID 122214537

IUPACN-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1Cl
InChIInChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-18-20-12-6-4-7-13-20)33-34(32,21-14-8-5-9-15-21)26(31)22-16-10-11-17-23(22)28/h4-17,24,26,31H,18-19H2,1-3H3,(H,29,30)
InChIKeyRKXZGIQREYDZIZ-UHFFFAOYSA-N
MW499.98 g/mol
LogP5.87
Rot. Bonds9

About N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214537) has the molecular formula C27H31ClNO4P and a molecular weight of 499.98 g/mol. Its IUPAC name is N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
PubChem CID122214537
Molecular FormulaC27H31ClNO4P
Molecular Weight499.98 g/mol
Exact Mass499.17
IUPAC NameN-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide
SMILESCC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1Cl
InChIInChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-18-20-12-6-4-7-13-20)33-34(32,21-14-8-5-9-15-21)26(31)22-16-10-11-17-23(22)28/h4-17,24,26,31H,18-19H2,1-3H3,(H,29,30)
InChIKeyRKXZGIQREYDZIZ-UHFFFAOYSA-N
XLogP5.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.98
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(2-chlorophenyl)-diphenylphosphorylmethanol
CID 139074182
[1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl] 4-methylbenzenesulfinate
CID 122222828
(2R)-N-tert-butyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propanamide
CID 51925554
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 9306812
N-[1-(2-chlorophenyl)ethyl]-4-phenylbutan-2-amine
CID 43078952
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]butanamide
CID 133194185
1-(2-chlorophenyl)-4-phenylbutan-1-ol
CID 62607678
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 132712901
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)propanoyl]amino]-3-phenylpropanamide
CID 133194078
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The IUPAC name of N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214537) is N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide.
What is the SMILES notation for N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The canonical SMILES for N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)c1ccccc1Cl.
What is the InChIKey of N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
The InChIKey is RKXZGIQREYDZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClNO4P/c1-27(2,3)29-25(30)24(19-18-20-12-6-4-7-13-20)33-34(32,21-14-8-5-9-15-21)26(31)22-16-10-11-17-23(22)28/h4-17,24,26,31H,18-19H2,1-3H3,(H,29,30).
What are the key properties of N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide?
N-tert-butyl-2-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 499.98 g/mol, XLogP of 5.87, 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-[[(2-chlorophenyl)-hydroxymethyl]-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).