4-oxo-4-(prop-2-ynylamino)butanoic acid

C7H9NO3 — CID 43529230

IUPAC4-oxo-4-(prop-2-ynylamino)butanoic acid
SMILESC#CCNC(=O)CCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-5-8-6(9)3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11)
InChIKeyCIBNICXUBAQSNE-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds4

About 4-oxo-4-(prop-2-ynylamino)butanoic acid

4-oxo-4-(prop-2-ynylamino)butanoic acid (PubChem CID 43529230) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 4-oxo-4-(prop-2-ynylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(prop-2-ynylamino)butanoic acid
PubChem CID43529230
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name4-oxo-4-(prop-2-ynylamino)butanoic acid
SMILESC#CCNC(=O)CCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-5-8-6(9)3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11)
InChIKeyCIBNICXUBAQSNE-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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 4-oxo-4-(prop-2-ynylamino)butanoic 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

4-Acetamidobutyric acid
CID 18189
3-(Methylcarbamoyl)propanoic acid
CID 292050
3-(propylcarbamoyl)propanoic Acid
CID 4034758
4-(Isopropylamino)-4-oxobutanoic acid
CID 245007
Succinylglycine
CID 14954082
3-[(2-Carboxyethyl)carbamoyl]propanoic acid
CID 11194800
4-((3-((4-Aminobutyl)amino)propyl)amino)-4-oxobutanoic acid
CID 85652585
Butanoic acid, 4-(butylamino)-4-oxo-
CID 244664
N-(5-Amino-pentyl)-succinamic acid
CID 12235402
N8-succinylspermidine
CID 168475460
3-(ethylcarbamoyl)propanoic Acid
CID 4166223
N-s-butylsuccinamic acid
CID 16642041

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(prop-2-ynylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(prop-2-ynylamino)butanoic acid (CID 43529230) is 4-oxo-4-(prop-2-ynylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(prop-2-ynylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(prop-2-ynylamino)butanoic acid is C#CCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(prop-2-ynylamino)butanoic acid?
The InChIKey is CIBNICXUBAQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-5-8-6(9)3-4-7(10)11/h1H,3-5H2,(H,8,9)(H,10,11).
What are the key properties of 4-oxo-4-(prop-2-ynylamino)butanoic acid?
4-oxo-4-(prop-2-ynylamino)butanoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(prop-2-ynylamino)butanoic acid is sourced from PubChem (CID 43529230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).