6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid

C13H26N2O3 — CID 65286127

IUPAC6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
SMILESCCNCCC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-14-9-6-11(16)15-10-8-13(2,3)7-5-12(17)18/h14H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUIBRPAMCEKOVFO-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.38
Rot. Bonds10

About 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid

6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid (PubChem CID 65286127) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
PubChem CID65286127
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid
SMILESCCNCCC(=O)NCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3/c1-4-14-9-6-11(16)15-10-8-13(2,3)7-5-12(17)18/h14H,4-10H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUIBRPAMCEKOVFO-UHFFFAOYSA-N
XLogP1.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-(ethylamino)-3-oxopropyl]amino]-4,4-dimethylhexanoic acid
CID 65287716
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
4,4-dimethyl-6-(propanoylamino)hexanoic acid
CID 65284298
6-[[2-(tert-butylamino)acetyl]amino]-4,4-dimethylhexanoic acid
CID 79257053
4-[3-(ethylamino)propanoylamino]-4-methylpentanoic acid
CID 62836158
4-[3-(ethylamino)propanoylamino]butanoic acid
CID 62835343
4,4-dimethyl-6-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]hexanoic acid
CID 65290131
4,4-dimethyl-6-[[3-(methylamino)-3-oxopropyl]carbamoylamino]hexanoic acid
CID 65287428
6-[(3-amino-3-methylbutanoyl)amino]-4,4-dimethylhexanoic acid
CID 65285788
6-(7-aminoheptanoylamino)-4,4-dimethylhexanoic acid
CID 65285837
4,4-dimethyl-6-(3,4,4-trimethylpentanoylamino)hexanoic acid
CID 65284261
4,4-dimethyl-6-(propan-2-ylcarbamoylamino)hexanoic acid
CID 65284966

Frequently Asked Questions

What is the IUPAC name of 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid (CID 65286127) is 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid is CCNCCC(=O)NCCC(C)(C)CCC(=O)O.
What is the InChIKey of 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid?
The InChIKey is UIBRPAMCEKOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-14-9-6-11(16)15-10-8-13(2,3)7-5-12(17)18/h14H,4-10H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid?
6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(ethylamino)propanoylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65286127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).