3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate

C18H35NO4 — CID 88896052

IUPAC3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNCCC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H35NO4/c1-7-17(5,8-2)22-15(20)11-13-19-14-12-16(21)23-18(6,9-3)10-4/h19H,7-14H2,1-6H3
InChIKeyWXJBZCACTZKJMF-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.60
Rot. Bonds12

About 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate

3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate (PubChem CID 88896052) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
PubChem CID88896052
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate
SMILESCCC(C)(CC)OC(=O)CCNCCC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H35NO4/c1-7-17(5,8-2)22-15(20)11-13-19-14-12-16(21)23-18(6,9-3)10-4/h19H,7-14H2,1-6H3
InChIKeyWXJBZCACTZKJMF-UHFFFAOYSA-N
XLogP3.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methylpentan-3-yl) butanedioate
CID 141267008
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
3-(3-methylpentan-3-yloxy)-3-oxopropanoic acid
CID 54570374
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 3-(2,2-dimethylbutylamino)propanoate
CID 103700008
bis(3-methylhexan-3-yl) butanedioate
CID 22726145
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
CID 106238269

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate?
The IUPAC name of 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate (CID 88896052) is 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate.
What is the SMILES notation for 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate?
The canonical SMILES for 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate is CCC(C)(CC)OC(=O)CCNCCC(=O)OC(C)(CC)CC.
What is the InChIKey of 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate?
The InChIKey is WXJBZCACTZKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-7-17(5,8-2)22-15(20)11-13-19-14-12-16(21)23-18(6,9-3)10-4/h19H,7-14H2,1-6H3.
What are the key properties of 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate?
3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate has a molecular weight of 329.48 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 3-[[3-(3-methylpentan-3-yloxy)-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 88896052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).