[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate

C24H28NO6P — CID 46886019

IUPAC[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(Oc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H28NO6P/c1-18-2-10-22(11-3-18)31-23-12-8-21(9-13-23)20-6-4-19(5-7-20)14-15-24(25,16-26)17-30-32(27,28)29/h2-13,26H,14-17,25H2,1H3,(H2,27,28,29)
InChIKeyYITNXPJPZVLMFC-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.19
Rot. Bonds10

About [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate

[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate (PubChem CID 46886019) has the molecular formula C24H28NO6P and a molecular weight of 457.46 g/mol. Its IUPAC name is [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate
PubChem CID46886019
Molecular FormulaC24H28NO6P
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate
SMILESCc1ccc(Oc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIInChI=1S/C24H28NO6P/c1-18-2-10-22(11-3-18)31-23-12-8-21(9-13-23)20-6-4-19(5-7-20)14-15-24(25,16-26)17-30-32(27,28)29/h2-13,26H,14-17,25H2,1H3,(H2,27,28,29)
InChIKeyYITNXPJPZVLMFC-UHFFFAOYSA-N
XLogP4.19
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate (CID 46886019) is [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate is Cc1ccc(Oc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1.
What is the InChIKey of [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate?
The InChIKey is YITNXPJPZVLMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO6P/c1-18-2-10-22(11-3-18)31-23-12-8-21(9-13-23)20-6-4-19(5-7-20)14-15-24(25,16-26)17-30-32(27,28)29/h2-13,26H,14-17,25H2,1H3,(H2,27,28,29).
What are the key properties of [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate?
[2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate has a molecular weight of 457.46 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-(hydroxymethyl)-4-[4-[4-(4-methylphenoxy)phenyl]phenyl]butyl] dihydrogen phosphate is sourced from PubChem (CID 46886019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).