[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate

C25H29N2O6P — CID 58907582

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[C@](C)(N)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H29N2O6P/c1-3-32-34(29,30)33-18-25(2,26)24(28)27-22-13-15-23(16-14-22)31-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16H,3,17-18,26H2,1-2H3,(H,27,28)(H,29,30)/t25-/m0/s1
InChIKeyOHOIHTSYYDGRBZ-VWLOTQADSA-N
MW484.49 g/mol
LogP4.74
Rot. Bonds11

About [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate (PubChem CID 58907582) has the molecular formula C25H29N2O6P and a molecular weight of 484.49 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
PubChem CID58907582
Molecular FormulaC25H29N2O6P
Molecular Weight484.49 g/mol
Exact Mass484.18
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)OC[C@](C)(N)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H29N2O6P/c1-3-32-34(29,30)33-18-25(2,26)24(28)27-22-13-15-23(16-14-22)31-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16H,3,17-18,26H2,1-2H3,(H,27,28)(H,29,30)/t25-/m0/s1
InChIKeyOHOIHTSYYDGRBZ-VWLOTQADSA-N
XLogP4.74
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[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
[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-(4-ethylphenoxy)-N-[4-(4-ethylphenoxy)phenyl]-2-methylpropanamide
CID 58907580
(2S)-2-amino-3-methoxy-N-[4-[(4-phenylphenyl)methoxy]phenyl]propanamide
CID 163928568
2-ethoxy-2-methyl-N-(4-phenylmethoxyphenyl)hexanamide
CID 133246665
[(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-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate (CID 58907582) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate is CCOP(=O)(O)OC[C@](C)(N)C(=O)Nc1ccc(OCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate?
The InChIKey is OHOIHTSYYDGRBZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H29N2O6P/c1-3-32-34(29,30)33-18-25(2,26)24(28)27-22-13-15-23(16-14-22)31-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-16H,3,17-18,26H2,1-2H3,(H,27,28)(H,29,30)/t25-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate has a molecular weight of 484.49 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate is sourced from PubChem (CID 58907582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).