[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate

C13H20NO5P — CID 168729163

IUPAC[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(=O)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20NO5P/c1-9(2)12-6-4-11(5-7-12)8-14-13(15)10(3)19-20(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,14,15)(H2,16,17,18)
InChIKeyQVXMCGKSZDGLOZ-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.92
Rot. Bonds6

About [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate

[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate (PubChem CID 168729163) has the molecular formula C13H20NO5P and a molecular weight of 301.28 g/mol. Its IUPAC name is [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate
PubChem CID168729163
Molecular FormulaC13H20NO5P
Molecular Weight301.28 g/mol
Exact Mass301.11
IUPAC Name[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate
SMILESCC(OP(=O)(O)O)C(=O)NCc1ccc(C(C)C)cc1
InChIInChI=1S/C13H20NO5P/c1-9(2)12-6-4-11(5-7-12)8-14-13(15)10(3)19-20(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,14,15)(H2,16,17,18)
InChIKeyQVXMCGKSZDGLOZ-UHFFFAOYSA-N
XLogP1.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
CID 138740955
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598174
6-amino-2-methyl-N-[(4-propan-2-ylphenyl)methyl]heptanamide
CID 65291164

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate?
The IUPAC name of [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate (CID 168729163) is [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate?
The canonical SMILES for [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate is CC(OP(=O)(O)O)C(=O)NCc1ccc(C(C)C)cc1.
What is the InChIKey of [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate?
The InChIKey is QVXMCGKSZDGLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO5P/c1-9(2)12-6-4-11(5-7-12)8-14-13(15)10(3)19-20(16,17)18/h4-7,9-10H,8H2,1-3H3,(H,14,15)(H2,16,17,18).
What are the key properties of [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate?
[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate has a molecular weight of 301.28 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 168729163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).