2,6-bis(4-oxopentanoylamino)hexanoic acid

C16H26N2O6 — CID 59434222

IUPAC2,6-bis(4-oxopentanoylamino)hexanoic acid
SMILESCC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O
InChIInChI=1S/C16H26N2O6/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyXGGYGUMSABYEPJ-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.58
Rot. Bonds13

About 2,6-bis(4-oxopentanoylamino)hexanoic acid

2,6-bis(4-oxopentanoylamino)hexanoic acid (PubChem CID 59434222) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2,6-bis(4-oxopentanoylamino)hexanoic acid.

Molecular Properties

Compound Name2,6-bis(4-oxopentanoylamino)hexanoic acid
PubChem CID59434222
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name2,6-bis(4-oxopentanoylamino)hexanoic acid
SMILESCC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O
InChIInChI=1S/C16H26N2O6/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24)
InChIKeyXGGYGUMSABYEPJ-UHFFFAOYSA-N
XLogP0.58
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2,6-bis(6-hydroxyhexanoylamino)hexanoic acid
CID 132936329
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123451623
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2R)-2,6-bis[(2-hydroxyacetyl)amino]hexanoic acid
CID 124780506
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid
CID 123581294
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-oxopentanoylamino)hexanoic acid?
The IUPAC name of 2,6-bis(4-oxopentanoylamino)hexanoic acid (CID 59434222) is 2,6-bis(4-oxopentanoylamino)hexanoic acid.
What is the SMILES notation for 2,6-bis(4-oxopentanoylamino)hexanoic acid?
The canonical SMILES for 2,6-bis(4-oxopentanoylamino)hexanoic acid is CC(=O)CCC(=O)NCCCCC(NC(=O)CCC(C)=O)C(=O)O.
What is the InChIKey of 2,6-bis(4-oxopentanoylamino)hexanoic acid?
The InChIKey is XGGYGUMSABYEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-11(19)6-8-14(21)17-10-4-3-5-13(16(23)24)18-15(22)9-7-12(2)20/h13H,3-10H2,1-2H3,(H,17,21)(H,18,22)(H,23,24).
What are the key properties of 2,6-bis(4-oxopentanoylamino)hexanoic acid?
2,6-bis(4-oxopentanoylamino)hexanoic acid has a molecular weight of 342.39 g/mol, XLogP of 0.58, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-oxopentanoylamino)hexanoic acid is sourced from PubChem (CID 59434222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).