2-acetamidopent-3-ynoic acid

C7H9NO3 — CID 102057643

IUPAC2-acetamidopent-3-ynoic acid
SMILESCC#CC(NC(C)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,1-2H3,(H,8,9)(H,10,11)
InChIKeyHDJUEPFWZNZVRA-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds2

About 2-acetamidopent-3-ynoic acid

2-acetamidopent-3-ynoic acid (PubChem CID 102057643) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-acetamidopent-3-ynoic acid.

Molecular Properties

Compound Name2-acetamidopent-3-ynoic acid
PubChem CID102057643
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-acetamidopent-3-ynoic acid
SMILESCC#CC(NC(C)=O)C(=O)O
InChIInChI=1S/C7H9NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,1-2H3,(H,8,9)(H,10,11)
InChIKeyHDJUEPFWZNZVRA-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetamidopent-3-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-acetamidopent-2-ynedioic acid
CID 138699455
N-[(1S)-1-phenylbut-2-ynyl]acetamide
CID 130625953
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-acetamido-5-oxooct-6-ynoic acid
CID 88774889
(2S)-2-acetamido-2-cyanoacetamide
CID 728882
(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
2-acetamido-3-methylbut-3-enoic acid
CID 112692957
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
3-acetamido-4-methylpentanoic acid
CID 22460001
2-oxohex-4-yn-3-yl acetate
CID 130028581

Frequently Asked Questions

What is the IUPAC name of 2-acetamidopent-3-ynoic acid?
The IUPAC name of 2-acetamidopent-3-ynoic acid (CID 102057643) is 2-acetamidopent-3-ynoic acid.
What is the SMILES notation for 2-acetamidopent-3-ynoic acid?
The canonical SMILES for 2-acetamidopent-3-ynoic acid is CC#CC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamidopent-3-ynoic acid?
The InChIKey is HDJUEPFWZNZVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamidopent-3-ynoic acid?
2-acetamidopent-3-ynoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidopent-3-ynoic acid is sourced from PubChem (CID 102057643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).