[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C22H27N2O6P — CID 118716145

IUPAC[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O6P/c1-2-16-3-9-19(10-4-16)21-24-20(13-29-21)18-7-5-17(6-8-18)11-12-22(23,14-25)15-30-31(26,27)28/h3-10,13,25H,2,11-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyCMHIRZWYQCZMIJ-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.30
Rot. Bonds10

About [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716145) has the molecular formula C22H27N2O6P and a molecular weight of 446.44 g/mol. Its IUPAC name is [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716145
Molecular FormulaC22H27N2O6P
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESCCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C22H27N2O6P/c1-2-16-3-9-19(10-4-16)21-24-20(13-29-21)18-7-5-17(6-8-18)11-12-22(23,14-25)15-30-31(26,27)28/h3-10,13,25H,2,11-12,14-15,23H2,1H3,(H2,26,27,28)
InChIKeyCMHIRZWYQCZMIJ-UHFFFAOYSA-N
XLogP3.30
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716145) is [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is CCc1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1.
What is the InChIKey of [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is CMHIRZWYQCZMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O6P/c1-2-16-3-9-19(10-4-16)21-24-20(13-29-21)18-7-5-17(6-8-18)11-12-22(23,14-25)15-30-31(26,27)28/h3-10,13,25H,2,11-12,14-15,23H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 446.44 g/mol, XLogP of 3.30, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[2-(4-ethylphenyl)-1,3-oxazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).