3-dimethoxyphosphorylpropyl 4-acetamidobutanoate

C11H22NO6P — CID 3076695

IUPAC3-dimethoxyphosphorylpropyl 4-acetamidobutanoate
SMILESCOP(=O)(CCCOC(=O)CCCNC(C)=O)OC
InChIInChI=1S/C11H22NO6P/c1-10(13)12-7-4-6-11(14)18-8-5-9-19(15,16-2)17-3/h4-9H2,1-3H3,(H,12,13)
InChIKeyRRTUVQHLPYTNHO-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.32
Rot. Bonds10

About 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate

3-dimethoxyphosphorylpropyl 4-acetamidobutanoate (PubChem CID 3076695) has the molecular formula C11H22NO6P and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate.

Molecular Properties

Compound Name3-dimethoxyphosphorylpropyl 4-acetamidobutanoate
PubChem CID3076695
Molecular FormulaC11H22NO6P
Molecular Weight295.27 g/mol
Exact Mass295.12
IUPAC Name3-dimethoxyphosphorylpropyl 4-acetamidobutanoate
SMILESCOP(=O)(CCCOC(=O)CCCNC(C)=O)OC
InChIInChI=1S/C11H22NO6P/c1-10(13)12-7-4-6-11(14)18-8-5-9-19(15,16-2)17-3/h4-9H2,1-3H3,(H,12,13)
InChIKeyRRTUVQHLPYTNHO-UHFFFAOYSA-N
XLogP1.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
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

2-dimethoxyphosphorylethyl 2-acetamidoacetate
CID 3073812
2-[ethyl(2-methoxyethyl)amino]ethyl 4-acetamidobutanoate
CID 158153026
dodecyl 6-acetamidohexanoate
CID 21259378
5-(3-dimethoxyphosphorylpropoxy)pentan-2-one
CID 58849456
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
butyl 3-[butoxy(methoxy)phosphoryl]propanoate
CID 175431818
phosphono 6-acetamidohexanoate
CID 87087647
N-[3-(2-methoxyethoxy)propyl]acetamide
CID 60668585
butyl 4-diethoxyphosphorylbutanoate
CID 90341403
N-(3-acetamidopropyl)acetamide
CID 5147555
N-[4-(2-methoxyethylcarbamoylamino)butyl]acetamide
CID 110415978
4-methoxybutyl 5-oxohexanoate
CID 162425985

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate?
The IUPAC name of 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate (CID 3076695) is 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate.
What is the SMILES notation for 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate?
The canonical SMILES for 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate is COP(=O)(CCCOC(=O)CCCNC(C)=O)OC.
What is the InChIKey of 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate?
The InChIKey is RRTUVQHLPYTNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO6P/c1-10(13)12-7-4-6-11(14)18-8-5-9-19(15,16-2)17-3/h4-9H2,1-3H3,(H,12,13).
What are the key properties of 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate?
3-dimethoxyphosphorylpropyl 4-acetamidobutanoate has a molecular weight of 295.27 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphorylpropyl 4-acetamidobutanoate is sourced from PubChem (CID 3076695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).