tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate

C12H25NO7P- — CID 158515585

IUPACtert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate
SMILESCCC(=O)NCCOCC(O)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C12H26NO7P/c1-5-11(15)13-6-7-18-8-10(14)9-19-21(16,17)20-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)(H,16,17)/p-1
InChIKeyHLOWMKSKOYATMY-UHFFFAOYSA-M
MW326.31 g/mol
LogP0.19
Rot. Bonds10

About tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate

tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate (PubChem CID 158515585) has the molecular formula C12H25NO7P- and a molecular weight of 326.31 g/mol. Its IUPAC name is tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate.

Molecular Properties

Compound Nametert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate
PubChem CID158515585
Molecular FormulaC12H25NO7P-
Molecular Weight326.31 g/mol
Exact Mass326.14
IUPAC Nametert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate
SMILESCCC(=O)NCCOCC(O)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C12H26NO7P/c1-5-11(15)13-6-7-18-8-10(14)9-19-21(16,17)20-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)(H,16,17)/p-1
InChIKeyHLOWMKSKOYATMY-UHFFFAOYSA-M
XLogP0.19
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 140808423
N-[2-(2-methylpropoxy)ethyl]propanamide
CID 115588549
2,3-dihydroxypropyl 2-[(2-methylpropan-2-yl)oxycarbonyloxyamino]ethyl phosphate
CID 23592377
[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] nonanoate
CID 165185078
molecular hydrogen;N-(2-propoxyethyl)propanamide
CID 170639851
N-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethyl]propanamide
CID 118258329
2-[2-[2-hydroxy-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propoxy]ethoxy]acetic acid
CID 166714895
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 122664379
[(2R)-2,3-dihydroxypropyl] 2-[[(Z)-octadec-9-enoyl]amino]ethyl phosphate
CID 91666406
2,3-dihydroxypropyl 2-[[(E)-octadec-9-enoyl]amino]ethyl phosphate
CID 171042162
[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (Z)-pentadec-9-enoate
CID 165189945
[2-hydroxy-3-[hydroxy-[2-(propanoylamino)ethoxy]phosphoryl]oxypropyl] (E)-docos-13-enoate
CID 165265299

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate?
The IUPAC name of tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate (CID 158515585) is tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate.
What is the SMILES notation for tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate?
The canonical SMILES for tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate is CCC(=O)NCCOCC(O)COP(=O)([O-])OC(C)(C)C.
What is the InChIKey of tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate?
The InChIKey is HLOWMKSKOYATMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO7P/c1-5-11(15)13-6-7-18-8-10(14)9-19-21(16,17)20-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)(H,16,17)/p-1.
What are the key properties of tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate?
tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate has a molecular weight of 326.31 g/mol, XLogP of 0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate is sourced from PubChem (CID 158515585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).