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

C24H31N2O6P — CID 118716156

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

[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (PubChem CID 118716156) has the molecular formula C24H31N2O6P and a molecular weight of 474.49 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• PubChem CID: 118716156
• Molecular Formula: C24H31N2O6P
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.19
• IUPAC Name: [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate
• SMILES: CC(C)c1ccc(Cc2nc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)co2)cc1
• InChI: InChI=1S/C24H31N2O6P/c1-17(2)20-7-5-19(6-8-20)13-23-26-22(14-31-23)21-9-3-18(4-10-21)11-12-24(25,15-27)16-32-33(28,29)30/h3-10,14,17,27H,11-13,15-16,25H2,1-2H3,(H2,28,29,30)
• InChIKey: LIAGRICKDAADST-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 139.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate (CID 118716156) is [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-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)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is CC(C)c1ccc(Cc2nc(-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)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

The InChIKey is LIAGRICKDAADST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O6P/c1-17(2)20-7-5-19(6-8-20)13-23-26-22(14-31-23)21-9-3-18(4-10-21)11-12-24(25,15-27)16-32-33(28,29)30/h3-10,14,17,27H,11-13,15-16,25H2,1-2H3,(H2,28,29,30).

What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate?

[2-amino-2-(hydroxymethyl)-4-[4-[2-[(4-propan-2-ylphenyl)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 474.49 g/mol, XLogP of 3.79, 11 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)methyl]-1,3-oxazol-4-yl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 118716156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).