[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate

C14H22NO6P — CID 176979633

IUPAC[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate
SMILESCc1cc(CC(N)=O)c(C(C)(C)CCO)c(OP(=O)(O)O)c1
InChIInChI=1S/C14H22NO6P/c1-9-6-10(8-12(15)17)13(14(2,3)4-5-16)11(7-9)21-22(18,19)20/h6-7,16H,4-5,8H2,1-3H3,(H2,15,17)(H2,18,19,20)
InChIKeyXQQHSIXHTLFRAT-UHFFFAOYSA-N
MW331.31 g/mol
LogP1.15
Rot. Bonds7

About [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate

[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate (PubChem CID 176979633) has the molecular formula C14H22NO6P and a molecular weight of 331.31 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate
PubChem CID176979633
Molecular FormulaC14H22NO6P
Molecular Weight331.31 g/mol
Exact Mass331.12
IUPAC Name[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate
SMILESCc1cc(CC(N)=O)c(C(C)(C)CCO)c(OP(=O)(O)O)c1
InChIInChI=1S/C14H22NO6P/c1-9-6-10(8-12(15)17)13(14(2,3)4-5-16)11(7-9)21-22(18,19)20/h6-7,16H,4-5,8H2,1-3H3,(H2,15,17)(H2,18,19,20)
InChIKeyXQQHSIXHTLFRAT-UHFFFAOYSA-N
XLogP1.15
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate?
The IUPAC name of [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate (CID 176979633) is [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate.
What is the SMILES notation for [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate?
The canonical SMILES for [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate is Cc1cc(CC(N)=O)c(C(C)(C)CCO)c(OP(=O)(O)O)c1.
What is the InChIKey of [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate?
The InChIKey is XQQHSIXHTLFRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO6P/c1-9-6-10(8-12(15)17)13(14(2,3)4-5-16)11(7-9)21-22(18,19)20/h6-7,16H,4-5,8H2,1-3H3,(H2,15,17)(H2,18,19,20).
What are the key properties of [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate?
[3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate has a molecular weight of 331.31 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethyl)-2-(4-hydroxy-2-methylbutan-2-yl)-5-methylphenyl] dihydrogen phosphate is sourced from PubChem (CID 176979633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).