3-(but-2-ynoylamino)propanoic acid

C7H9NO3 — CID 107986385

IUPAC3-(but-2-ynoylamino)propanoic acid
SMILESCC#CC(=O)NCCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-6(9)8-5-4-7(10)11/h4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyNXYPTDXAZZXKQE-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.40
Rot. Bonds3

About 3-(but-2-ynoylamino)propanoic acid

3-(but-2-ynoylamino)propanoic acid (PubChem CID 107986385) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-(but-2-ynoylamino)propanoic acid.

Molecular Properties

Compound Name3-(but-2-ynoylamino)propanoic acid
PubChem CID107986385
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-(but-2-ynoylamino)propanoic acid
SMILESCC#CC(=O)NCCC(=O)O
InChIInChI=1S/C7H9NO3/c1-2-3-6(9)8-5-4-7(10)11/h4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyNXYPTDXAZZXKQE-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

6-(but-2-ynoylamino)hexanoic acid
CID 107986364
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
N-[2-(carbamoylamino)ethyl]but-2-ynamide
CID 130637362
N-pent-3-ynylbut-2-ynamide
CID 107992893
N-(3-cyanopropyl)but-2-ynamide
CID 130918641
N-[2-(2-hydroxypropylamino)ethyl]but-2-ynamide
CID 107990806
N-[2-(2-methylprop-2-enoxy)ethyl]but-2-ynamide
CID 107989485
3-(3-hydroxypropanoylamino)propanoic acid
CID 117126681
N-(3,3-dimethyl-2-oxobutyl)but-2-ynamide
CID 130709523
3-[2-(dimethylamino)propanoylamino]propanoic acid
CID 126638716
bis(3-(2-methylpropanoylamino)propanoic acid);tetrahydrate
CID 174949925
5-oxooct-6-ynoic acid
CID 91086168

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-ynoylamino)propanoic acid?
The IUPAC name of 3-(but-2-ynoylamino)propanoic acid (CID 107986385) is 3-(but-2-ynoylamino)propanoic acid.
What is the SMILES notation for 3-(but-2-ynoylamino)propanoic acid?
The canonical SMILES for 3-(but-2-ynoylamino)propanoic acid is CC#CC(=O)NCCC(=O)O.
What is the InChIKey of 3-(but-2-ynoylamino)propanoic acid?
The InChIKey is NXYPTDXAZZXKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-2-3-6(9)8-5-4-7(10)11/h4-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-(but-2-ynoylamino)propanoic acid?
3-(but-2-ynoylamino)propanoic acid has a molecular weight of 155.15 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-ynoylamino)propanoic acid is sourced from PubChem (CID 107986385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).