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

C24H27N2O6P — CID 143188439

IUPAC[(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate
SMILESN[C@@H](COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O6P/c25-23(17-32-33(28,29)30)24(27)26-21-12-14-22(15-13-21)31-16-4-5-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-15,23H,4-5,16-17,25H2,(H,26,27)(H2,28,29,30)/t23-/m0/s1
InChIKeyJKNAAZICVBFAGM-QHCPKHFHSA-N
MW470.46 g/mol
LogP3.74
Rot. Bonds11

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

[(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate (PubChem CID 143188439) has the molecular formula C24H27N2O6P and a molecular weight of 470.46 g/mol. Its IUPAC name is [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate
PubChem CID143188439
Molecular FormulaC24H27N2O6P
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Name[(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate
SMILESN[C@@H](COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H27N2O6P/c25-23(17-32-33(28,29)30)24(27)26-21-12-14-22(15-13-21)31-16-4-5-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-15,23H,4-5,16-17,25H2,(H,26,27)(H2,28,29,30)/t23-/m0/s1
InChIKeyJKNAAZICVBFAGM-QHCPKHFHSA-N
XLogP3.74
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]propanamide
CID 17130212
(2S)-2-amino-3-methoxy-N-[4-[(4-phenylphenyl)methoxy]phenyl]propanamide
CID 163928568
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[2-(4-phenylphenyl)ethoxy]anilino]propyl] dihydrogen phosphate
CID 11540052
2-amino-N-[4-[2-[4-(4-chlorophenyl)phenyl]ethoxy]phenyl]-3-hydroxypropanamide
CID 143188428
N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130114
[2-amino-2-methyl-3-oxo-3-[4-(5-phenylpentoxy)anilino]propyl] dihydrogen phosphate
CID 69268048
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
2-(4-chlorophenoxy)-N-[4-(3-phenylpropoxy)phenyl]propanamide
CID 17130174
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[4-(4-phenylphenyl)butan-2-yloxy]anilino]propyl] dihydrogen phosphate
CID 58907596
2-(2-bromo-4-phenylphenoxy)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130229
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
2-(4-chlorophenyl)-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 17130169

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate (CID 143188439) is [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate is N[C@@H](COP(=O)(O)O)C(=O)Nc1ccc(OCCCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate?
The InChIKey is JKNAAZICVBFAGM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N2O6P/c25-23(17-32-33(28,29)30)24(27)26-21-12-14-22(15-13-21)31-16-4-5-18-8-10-20(11-9-18)19-6-2-1-3-7-19/h1-3,6-15,23H,4-5,16-17,25H2,(H,26,27)(H2,28,29,30)/t23-/m0/s1.
What are the key properties of [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate?
[(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate has a molecular weight of 470.46 g/mol, XLogP of 3.74, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-oxo-3-[4-[3-(4-phenylphenyl)propoxy]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 143188439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).