3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid

C12H24N2O3 — CID 87609990

IUPAC3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CC(=O)O)CN(N)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-4-5-9(2)6-11(7-12(16)17)8-14(13)10(3)15/h9,11H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyHDXPOZLFNZPXNG-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.63
Rot. Bonds8

About 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid

3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid (PubChem CID 87609990) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid.

Molecular Properties

Compound Name3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
PubChem CID87609990
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid
SMILESCCCC(C)CC(CC(=O)O)CN(N)C(C)=O
InChIInChI=1S/C12H24N2O3/c1-4-5-9(2)6-11(7-12(16)17)8-14(13)10(3)15/h9,11H,4-8,13H2,1-3H3,(H,16,17)
InChIKeyHDXPOZLFNZPXNG-UHFFFAOYSA-N
XLogP1.63
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
(3S,5R)-3-amino-5-methyloctanoic acid;hydrochloride
CID 11701275
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526
(3S,5R)-3-(aminomethyl)-5-methylnonanoic acid;hydrochloride
CID 87481836
3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-5-methyloctanoic acid
CID 87609667
3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methyloctanoic acid
CID 87608644
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylheptanamide)
CID 173380506
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
15-methyl-3,7,11-tripropyloctadecanoic acid
CID 175258437
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672

Frequently Asked Questions

What is the IUPAC name of 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid?
The IUPAC name of 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid (CID 87609990) is 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid.
What is the SMILES notation for 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid?
The canonical SMILES for 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid is CCCC(C)CC(CC(=O)O)CN(N)C(C)=O.
What is the InChIKey of 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid?
The InChIKey is HDXPOZLFNZPXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-5-9(2)6-11(7-12(16)17)8-14(13)10(3)15/h9,11H,4-8,13H2,1-3H3,(H,16,17).
What are the key properties of 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid?
3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[acetyl(amino)amino]methyl]-5-methyloctanoic acid is sourced from PubChem (CID 87609990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).