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

C23H29N2O6P — CID 118716146

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCC(C)c1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C23H29N2O6P/c1-16(2)18-7-9-20(10-8-18)22-25-21(13-30-22)19-5-3-17(4-6-19)11-12-23(24,14-26)15-31-32(27,28)29/h3-10,13,16,26H,11-12,14-15,24H2,1-2H3,(H2,27,28,29)
InChIKeyLJOJKDPJECUQMO-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.86
Rot. Bonds10

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716146) has the molecular formula C23H29N2O6P and a molecular weight of 460.47 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
PubChem CID118716146
Molecular FormulaC23H29N2O6P
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
SMILESCC(C)c1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
InChIInChI=1S/C23H29N2O6P/c1-16(2)18-7-9-20(10-8-18)22-25-21(13-30-22)19-5-3-17(4-6-19)11-12-23(24,14-26)15-31-32(27,28)29/h3-10,13,16,26H,11-12,14-15,24H2,1-2H3,(H2,27,28,29)
InChIKeyLJOJKDPJECUQMO-UHFFFAOYSA-N
XLogP3.86
TPSA139.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.86
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-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716146) is [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is CC(C)c1ccc(-c2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is LJOJKDPJECUQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N2O6P/c1-16(2)18-7-9-20(10-8-18)22-25-21(13-30-22)19-5-3-17(4-6-19)11-12-23(24,14-26)15-31-32(27,28)29/h3-10,13,16,26H,11-12,14-15,24H2,1-2H3,(H2,27,28,29).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 460.47 g/mol, XLogP of 3.86, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).