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

C25H27N2O6P — CID 69266346

IUPAC[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N2O6P/c1-25(26,17-33-34(30,31)32)24(29)27-22-14-12-21(13-15-22)23(28)16-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-15H,9,16-17,26H2,1H3,(H,27,29)(H2,30,31,32)
InChIKeyKNLPKQCGTFMRRN-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.93
Rot. Bonds10

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

[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate (PubChem CID 69266346) has the molecular formula C25H27N2O6P and a molecular weight of 482.47 g/mol. Its IUPAC name is [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
PubChem CID69266346
Molecular FormulaC25H27N2O6P
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Name[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate
SMILESCC(N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N2O6P/c1-25(26,17-33-34(30,31)32)24(29)27-22-14-12-21(13-15-22)23(28)16-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-15H,9,16-17,26H2,1H3,(H,27,29)(H2,30,31,32)
InChIKeyKNLPKQCGTFMRRN-UHFFFAOYSA-N
XLogP3.93
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.93
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-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
[(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-hydroxy-2-methyl-N-[4-[3-(3-phenylphenyl)propanoyl]phenyl]propanamide
CID 11682809
[(2S)-2-amino-2-methyl-3-oxo-3-[4-[(4-phenylphenyl)methoxy]anilino]propyl] ethyl hydrogen phosphate
CID 58907582
[(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-phenylphenoxy)-3-(trifluoromethyl)anilino]propyl] dihydrogen phosphate
CID 58725033
1-[4-[[(3S)-3-aminopent-1-en-2-yl]amino]phenyl]-3-(4-phenylphenyl)propan-1-one
CID 89340926

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate (CID 69266346) is [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate is CC(N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate?
The InChIKey is KNLPKQCGTFMRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2O6P/c1-25(26,17-33-34(30,31)32)24(29)27-22-14-12-21(13-15-22)23(28)16-9-18-7-10-20(11-8-18)19-5-3-2-4-6-19/h2-8,10-15H,9,16-17,26H2,1H3,(H,27,29)(H2,30,31,32).
What are the key properties of [2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate?
[2-amino-2-methyl-3-oxo-3-[4-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate has a molecular weight of 482.47 g/mol, XLogP of 3.93, 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-[3-(4-phenylphenyl)propanoyl]anilino]propyl] dihydrogen phosphate is sourced from PubChem (CID 69266346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).