4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid

C14H25NO5 — CID 145309242

IUPAC4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid
SMILESCC(C)COC(=O)CCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C14H25NO5/c1-11(2)10-20-14(19)6-4-3-5-9-15-12(16)7-8-13(17)18/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDCASGGDGTZJKRS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.73
Rot. Bonds11

About 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid

4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid (PubChem CID 145309242) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid
PubChem CID145309242
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid
SMILESCC(C)COC(=O)CCCCCNC(=O)CCC(=O)O
InChIInChI=1S/C14H25NO5/c1-11(2)10-20-14(19)6-4-3-5-9-15-12(16)7-8-13(17)18/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDCASGGDGTZJKRS-UHFFFAOYSA-N
XLogP1.73
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid (CID 145309242) is 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid is CC(C)COC(=O)CCCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid?
The InChIKey is DCASGGDGTZJKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-11(2)10-20-14(19)6-4-3-5-9-15-12(16)7-8-13(17)18/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid?
4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methylpropoxy)-6-oxohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 145309242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).