3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid

C15H30N2O3 — CID 22969759

IUPAC3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid
SMILESCCCCCCCCN(C)CC(=O)C(CC(=O)O)NC
InChIInChI=1S/C15H30N2O3/c1-4-5-6-7-8-9-10-17(3)12-14(18)13(16-2)11-15(19)20/h13,16H,4-12H2,1-3H3,(H,19,20)
InChIKeyDXHOTHUAVJMMEE-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.91
Rot. Bonds13

About 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid

3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid (PubChem CID 22969759) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid
PubChem CID22969759
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid
SMILESCCCCCCCCN(C)CC(=O)C(CC(=O)O)NC
InChIInChI=1S/C15H30N2O3/c1-4-5-6-7-8-9-10-17(3)12-14(18)13(16-2)11-15(19)20/h13,16H,4-12H2,1-3H3,(H,19,20)
InChIKeyDXHOTHUAVJMMEE-UHFFFAOYSA-N
XLogP1.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.91
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 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid (CID 22969759) is 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid is CCCCCCCCN(C)CC(=O)C(CC(=O)O)NC.
What is the InChIKey of 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid?
The InChIKey is DXHOTHUAVJMMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-4-5-6-7-8-9-10-17(3)12-14(18)13(16-2)11-15(19)20/h13,16H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid?
3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid has a molecular weight of 286.42 g/mol, XLogP of 1.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-5-[methyl(octyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 22969759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).