[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate

C24H27N2O6PS — CID 69276552

IUPAC[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(S(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O6PS/c1-24(25,17-32-33(28,29)30)23(27)26-21-11-13-22(14-12-21)34(31)16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)
InChIKeyGGWRDNKSZPDYIT-UHFFFAOYSA-N
MW502.53 g/mol
LogP3.47
Rot. Bonds10

About [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate

[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate (PubChem CID 69276552) has the molecular formula C24H27N2O6PS and a molecular weight of 502.53 g/mol. Its IUPAC name is [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
PubChem CID69276552
Molecular FormulaC24H27N2O6PS
Molecular Weight502.53 g/mol
Exact Mass502.13
IUPAC Name[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(S(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O6PS/c1-24(25,17-32-33(28,29)30)23(27)26-21-11-13-22(14-12-21)34(31)16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)
InChIKeyGGWRDNKSZPDYIT-UHFFFAOYSA-N
XLogP3.47
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 53.47
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

[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)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[(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-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
[(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-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
CID 58725033
[(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-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
[(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-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate (CID 69276552) is [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate is CC(N)(COP(=O)(O)O)C(=O)Nc1ccc(S(=O)CCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate?
The InChIKey is GGWRDNKSZPDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N2O6PS/c1-24(25,17-32-33(28,29)30)23(27)26-21-11-13-22(14-12-21)34(31)16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30).
What are the key properties of [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate?
[2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate has a molecular weight of 502.53 g/mol, XLogP of 3.47, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 69276552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).