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

C26H31N2O6P — CID 58907596

IUPAC[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
SMILESCC(CCc1ccc(-c2ccccc2)cc1)Oc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C26H31N2O6P/c1-19(8-9-20-10-12-22(13-11-20)21-6-4-3-5-7-21)34-24-16-14-23(15-17-24)28-25(29)26(2,27)18-33-35(30,31)32/h3-7,10-17,19H,8-9,18,27H2,1-2H3,(H,28,29)(H2,30,31,32)/t19?,26-/m0/s1
InChIKeyYMJHDTMRQRCVHY-SYCQMTRVSA-N
MW498.52 g/mol
LogP4.52
Rot. Bonds11

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

[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate (PubChem CID 58907596) has the molecular formula C26H31N2O6P and a molecular weight of 498.52 g/mol. Its IUPAC name is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
PubChem CID58907596
Molecular FormulaC26H31N2O6P
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Name[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
SMILESCC(CCc1ccc(-c2ccccc2)cc1)Oc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1
InChIInChI=1S/C26H31N2O6P/c1-19(8-9-20-10-12-22(13-11-20)21-6-4-3-5-7-21)34-24-16-14-23(15-17-24)28-25(29)26(2,27)18-33-35(30,31)32/h3-7,10-17,19H,8-9,18,27H2,1-2H3,(H,28,29)(H2,30,31,32)/t19?,26-/m0/s1
InChIKeyYMJHDTMRQRCVHY-SYCQMTRVSA-N
XLogP4.52
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.52
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
[(2S)-2-amino-3-[4-(1,4-diphenylbutan-2-yloxy)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 69114096
[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-[2-(4-phenylphenyl)ethylsulfinyl]anilino]propyl] dihydrogen phosphate
CID 69276552
[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-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-[3-bromo-4-[2-(4-phenylphenyl)ethoxy]-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl] dihydrogen phosphate
CID 25008094
[(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-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-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate (CID 58907596) is [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate is CC(CCc1ccc(-c2ccccc2)cc1)Oc1ccc(NC(=O)[C@@](C)(N)COP(=O)(O)O)cc1.
What is the InChIKey of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate?
The InChIKey is YMJHDTMRQRCVHY-SYCQMTRVSA-N. The full InChI is InChI=1S/C26H31N2O6P/c1-19(8-9-20-10-12-22(13-11-20)21-6-4-3-5-7-21)34-24-16-14-23(15-17-24)28-25(29)26(2,27)18-33-35(30,31)32/h3-7,10-17,19H,8-9,18,27H2,1-2H3,(H,28,29)(H2,30,31,32)/t19?,26-/m0/s1.
What are the key properties of [(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate has a molecular weight of 498.52 g/mol, XLogP of 4.52, 11 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-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 58907596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).