2-acetamido-5-oxooct-6-ynoic acid

C10H13NO4 — CID 88774889

IUPAC2-acetamido-5-oxooct-6-ynoic acid
SMILESCC#CC(=O)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-4-8(13)5-6-9(10(14)15)11-7(2)12/h9H,5-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyMLNKCBDSSWUOMM-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.05
Rot. Bonds5

About 2-acetamido-5-oxooct-6-ynoic acid

2-acetamido-5-oxooct-6-ynoic acid (PubChem CID 88774889) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-acetamido-5-oxooct-6-ynoic acid.

Molecular Properties

Compound Name2-acetamido-5-oxooct-6-ynoic acid
PubChem CID88774889
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-acetamido-5-oxooct-6-ynoic acid
SMILESCC#CC(=O)CCC(NC(C)=O)C(=O)O
InChIInChI=1S/C10H13NO4/c1-3-4-8(13)5-6-9(10(14)15)11-7(2)12/h9H,5-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyMLNKCBDSSWUOMM-UHFFFAOYSA-N
XLogP-0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamidopentanedioic acid
CID 161394708
sodium;(2S)-2-acetamidopentanedioic acid;hydride
CID 174759802
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
(2S)-2-acetamido-5-amino-5-oxopentanoic acid;(2R)-2-acetamido-3-sulfanylpropanoic acid
CID 87864683
2-acetamido-5-amino-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 23191188
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-4-methyltellanylbutanoic acid
CID 11108931
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-oxooct-6-ynoic acid?
The IUPAC name of 2-acetamido-5-oxooct-6-ynoic acid (CID 88774889) is 2-acetamido-5-oxooct-6-ynoic acid.
What is the SMILES notation for 2-acetamido-5-oxooct-6-ynoic acid?
The canonical SMILES for 2-acetamido-5-oxooct-6-ynoic acid is CC#CC(=O)CCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-5-oxooct-6-ynoic acid?
The InChIKey is MLNKCBDSSWUOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-4-8(13)5-6-9(10(14)15)11-7(2)12/h9H,5-6H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-acetamido-5-oxooct-6-ynoic acid?
2-acetamido-5-oxooct-6-ynoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-oxooct-6-ynoic acid is sourced from PubChem (CID 88774889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).