[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate

C15H27N2O9P — CID 89202885

IUPAC[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate
SMILESCCC(C)CC(=O)NCCOP(=O)(N=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H27N2O9P/c1-5-11(2)8-15(20)16-6-7-24-27(22,17-21)25-10-14(26-13(4)19)9-23-12(3)18/h11,14H,5-10H2,1-4H3,(H,16,20)
InChIKeyGTKWKBCNSLVHPP-UHFFFAOYSA-N
MW410.36 g/mol
LogP1.94
Rot. Bonds14

About [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate

[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate (PubChem CID 89202885) has the molecular formula C15H27N2O9P and a molecular weight of 410.36 g/mol. Its IUPAC name is [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate
PubChem CID89202885
Molecular FormulaC15H27N2O9P
Molecular Weight410.36 g/mol
Exact Mass410.15
IUPAC Name[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate
SMILESCCC(C)CC(=O)NCCOP(=O)(N=O)OCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C15H27N2O9P/c1-5-11(2)8-15(20)16-6-7-24-27(22,17-21)25-10-14(26-13(4)19)9-23-12(3)18/h11,14H,5-10H2,1-4H3,(H,16,20)
InChIKeyGTKWKBCNSLVHPP-UHFFFAOYSA-N
XLogP1.94
TPSA146.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

[2-acetyloxy-3-[hydroxy-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethoxy]phosphoryl]oxypropyl] acetate;methane
CID 159502248
[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
2,3-diacetyloxypropyl hydrogen phosphate
CID 22956793
[(2R)-2,3-diacetyloxypropyl] hydrogen phosphate
CID 59891983
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
N-[2-(2-bromoethoxy)ethyl]-3-methylpentanamide
CID 114876985
[2-[(3R)-3-aminobutanoyl]oxy-3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxypropyl] (3R)-3-aminobutanoate
CID 174184622
[3-[[(2R)-2,3-diacetyloxypropoxy]-hydroxyphosphoryl]oxy-2-[3-(propan-2-ylamino)propanoyloxy]propyl] 3-(propan-2-ylamino)propanoate
CID 174184613
[2-acetyloxy-3-[hydroxy-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]phosphoryl]oxypropyl] acetate
CID 143952246
2-methylbutyl acetate
CID 90958828
N-(5-bromo-4-methylpentyl)-3-methylpentanamide
CID 106157951
N-(4-hydroxypentyl)-3-methylpentanamide
CID 107300592

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate?
The IUPAC name of [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate (CID 89202885) is [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate is CCC(C)CC(=O)NCCOP(=O)(N=O)OCC(COC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate?
The InChIKey is GTKWKBCNSLVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2O9P/c1-5-11(2)8-15(20)16-6-7-24-27(22,17-21)25-10-14(26-13(4)19)9-23-12(3)18/h11,14H,5-10H2,1-4H3,(H,16,20).
What are the key properties of [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate?
[2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate has a molecular weight of 410.36 g/mol, XLogP of 1.94, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[2-(3-methylpentanoylamino)ethoxy-nitrosophosphoryl]oxypropyl] acetate is sourced from PubChem (CID 89202885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).