[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate

C23H22F3N2O6P — CID 58725033

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N2O6P/c1-22(27,14-33-35(30,31)32)21(29)28-17-9-12-20(19(13-17)23(24,25)26)34-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,14,27H2,1H3,(H,28,29)(H2,30,31,32)/t22-/m0/s1
InChIKeyLZTPWFPNVFSRQA-QFIPXVFZSA-N
MW510.41 g/mol
LogP4.93
Rot. Bonds8

About [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate

[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate (PubChem CID 58725033) has the molecular formula C23H22F3N2O6P and a molecular weight of 510.41 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
PubChem CID58725033
Molecular FormulaC23H22F3N2O6P
Molecular Weight510.41 g/mol
Exact Mass510.12
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F3N2O6P/c1-22(27,14-33-35(30,31)32)21(29)28-17-9-12-20(19(13-17)23(24,25)26)34-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,14,27H2,1H3,(H,28,29)(H2,30,31,32)/t22-/m0/s1
InChIKeyLZTPWFPNVFSRQA-QFIPXVFZSA-N
XLogP4.93
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-amino-3-[3-methoxy-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25010541
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[3-(trifluoromethyl)phenoxy]anilino]propyl] dihydrogen phosphate
CID 11683489
[(2S)-2-amino-3-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
CID 69276552
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
CID 58907532
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate (CID 58725033) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
The InChIKey is LZTPWFPNVFSRQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22F3N2O6P/c1-22(27,14-33-35(30,31)32)21(29)28-17-9-12-20(19(13-17)23(24,25)26)34-18-10-7-16(8-11-18)15-5-3-2-4-6-15/h2-13H,14,27H2,1H3,(H,28,29)(H2,30,31,32)/t22-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate has a molecular weight of 510.41 g/mol, XLogP of 4.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 58725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).