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

C24H27N2O5PS — CID 58907532

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(SCCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O5PS/c1-24(25,17-31-32(28,29)30)23(27)26-21-11-13-22(14-12-21)33-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m0/s1
InChIKeySPEFMUHKUAIEEM-DEOSSOPVSA-N
MW486.53 g/mol
LogP4.45
Rot. Bonds10

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

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate (PubChem CID 58907532) has the molecular formula C24H27N2O5PS and a molecular weight of 486.53 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
PubChem CID58907532
Molecular FormulaC24H27N2O5PS
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate
SMILESC[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(SCCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O5PS/c1-24(25,17-31-32(28,29)30)23(27)26-21-11-13-22(14-12-21)33-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m0/s1
InChIKeySPEFMUHKUAIEEM-DEOSSOPVSA-N
XLogP4.45
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.45
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-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
CID 69266346
[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-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
[(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-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
CID 58725033
[(2S)-2-amino-3-[4-[2-(3,4-dimethoxyphenyl)ethoxy]anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 11612196
[(2S)-2-amino-2-methyl-3-oxo-3-[4-(4-thiophen-2-ylbutoxy)anilino]propyl] dihydrogen phosphate
CID 44565621

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate (CID 58907532) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(SCCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate?
The InChIKey is SPEFMUHKUAIEEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N2O5PS/c1-24(25,17-31-32(28,29)30)23(27)26-21-11-13-22(14-12-21)33-16-15-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-14H,15-17,25H2,1H3,(H,26,27)(H2,28,29,30)/t24-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate has a molecular weight of 486.53 g/mol, XLogP of 4.45, 10 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-[2-(4-phenylphenyl)ethylsulfanyl]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 58907532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).