tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate

C14H29NO6P- — CID 140808423

IUPACtert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
SMILESCCC(=O)NCCCCC(CO)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C14H30NO6P/c1-5-13(17)15-9-7-6-8-12(10-16)11-20-22(18,19)21-14(2,3)4/h12,16H,5-11H2,1-4H3,(H,15,17)(H,18,19)/p-1
InChIKeyGCNRITIJLBRXBF-UHFFFAOYSA-M
MW338.36 g/mol
LogP1.59
Rot. Bonds11

About tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate

tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate (PubChem CID 140808423) has the molecular formula C14H29NO6P- and a molecular weight of 338.36 g/mol. Its IUPAC name is tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate.

Molecular Properties

Compound Nametert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
PubChem CID140808423
Molecular FormulaC14H29NO6P-
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Nametert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
SMILESCCC(=O)NCCCCC(CO)COP(=O)([O-])OC(C)(C)C
InChIInChI=1S/C14H30NO6P/c1-5-13(17)15-9-7-6-8-12(10-16)11-20-22(18,19)21-14(2,3)4/h12,16H,5-11H2,1-4H3,(H,15,17)(H,18,19)/p-1
InChIKeyGCNRITIJLBRXBF-UHFFFAOYSA-M
XLogP1.59
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-3-[2-(propanoylamino)ethoxy]propyl] phosphate
CID 158515585
N-[5-hydroxy-4-(hydroxymethyl)pentyl]propanamide
CID 177233499
(2S)-N-[5-(hydroxymethyl)-6-methoxyhexyl]-2,5-bis(propanoylamino)pentanamide
CID 159171513
6-[[5-[[(2S)-1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-[[(2S)-1,5-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]hexoxy-tert-butylphosphinate;(2S)-N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[(4S)-5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-5-oxo-4-[[5-oxo-5-(undecylamino)pentanoyl]amino]pentanoyl]amino]pentanediamide;tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate
CID 158287132
[2-(hydroxymethyl)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexyl] dimethyl phosphate
CID 168888387
N-(6-hydroxyheptyl)propanamide
CID 91284740
[6-(fluoroamino)-2-(hydroxymethyl)hexyl] dihydrogen phosphate
CID 88937208
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
N-(5,6-dihydroxyhexyl)propanamide;ethane
CID 156842187
N-(4-hydroxypentyl)propanamide
CID 107299540
[6-acetamido-2-(hydroxymethyl)hexyl] hypofluorite;propane
CID 168888423
N-[5-(hydroxymethyl)-6-propan-2-yloxyhexyl]-N'-propan-2-ylpentanediamide
CID 176805353

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?
The IUPAC name of tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate (CID 140808423) is tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate.
What is the SMILES notation for tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?
The canonical SMILES for tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate is CCC(=O)NCCCCC(CO)COP(=O)([O-])OC(C)(C)C.
What is the InChIKey of tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?
The InChIKey is GCNRITIJLBRXBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30NO6P/c1-5-13(17)15-9-7-6-8-12(10-16)11-20-22(18,19)21-14(2,3)4/h12,16H,5-11H2,1-4H3,(H,15,17)(H,18,19)/p-1.
What are the key properties of tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate?
tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate has a molecular weight of 338.36 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-(hydroxymethyl)-6-(propanoylamino)hexyl] phosphate is sourced from PubChem (CID 140808423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).