4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid

C14H24N2O5 — CID 157474298

IUPAC4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
SMILESCCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)
InChIKeyQVJPXXNAPYIMAK-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.62
Rot. Bonds11

About 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid

4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid (PubChem CID 157474298) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
PubChem CID157474298
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid
SMILESCCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O
InChIInChI=1S/C14H24N2O5/c1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21)
InChIKeyQVJPXXNAPYIMAK-UHFFFAOYSA-N
XLogP0.62
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 157474297
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295
N-[5-(methylamino)-6-oxooctyl]hexadecanamide
CID 164856658
(4S)-4-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid
CID 170409546
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
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398

Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid (CID 157474298) is 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid is CCC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O.
What is the InChIKey of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid?
The InChIKey is QVJPXXNAPYIMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-3-12(18)11(16-10(2)17)6-4-5-9-15-13(19)7-8-14(20)21/h11H,3-9H2,1-2H3,(H,15,19)(H,16,17)(H,20,21).
What are the key properties of 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid?
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid has a molecular weight of 300.36 g/mol, XLogP of 0.62, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 157474298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).