tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate

C12H24N2O3 — CID 106238269

IUPACtert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCCCC(N)=O
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)7-9-14-8-5-4-6-10(13)15/h14H,4-9H2,1-3H3,(H2,13,15)
InChIKeyRGANPULEEFWVNL-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.96
Rot. Bonds8

About tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate

tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate (PubChem CID 106238269) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
PubChem CID106238269
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCCCC(N)=O
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)7-9-14-8-5-4-6-10(13)15/h14H,4-9H2,1-3H3,(H2,13,15)
InChIKeyRGANPULEEFWVNL-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-hydroxybutylamino)propanoate
CID 106842831
tert-butyl 3-(3-hydroxypropylamino)propanoate
CID 18940757
tert-butyl 3-[2-[2-(6-hydroxyhexylamino)ethylamino]ethylamino]propanoate
CID 87946722
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
tert-butyl 3-(7-methyloctylamino)propanoate
CID 114004290
tert-butyl 14-(2-chloroethylamino)tetradecanoate
CID 178028666
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 4-(propylamino)butanoate
CID 22329227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate (CID 106238269) is tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate is CC(C)(C)OC(=O)CCNCCCCC(N)=O.
What is the InChIKey of tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate?
The InChIKey is RGANPULEEFWVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)7-9-14-8-5-4-6-10(13)15/h14H,4-9H2,1-3H3,(H2,13,15).
What are the key properties of tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate?
tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-amino-5-oxopentyl)amino]propanoate is sourced from PubChem (CID 106238269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).