3-(but-2-enoylamino)propanoic acid

C7H11NO3 — CID 54507045

IUPAC3-(but-2-enoylamino)propanoic acid
SMILESCC=CC(=O)NCCC(=O)O
InChIInChI=1S/C7H11NO3/c1-2-3-6(9)8-5-4-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyYGLIJGLARRRFRP-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds4

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

3-(but-2-enoylamino)propanoic acid (PubChem CID 54507045) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(but-2-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)propanoic acid
PubChem CID54507045
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-(but-2-enoylamino)propanoic acid
SMILESCC=CC(=O)NCCC(=O)O
InChIInChI=1S/C7H11NO3/c1-2-3-6(9)8-5-4-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyYGLIJGLARRRFRP-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)propanoic acid?
The IUPAC name of 3-(but-2-enoylamino)propanoic acid (CID 54507045) is 3-(but-2-enoylamino)propanoic acid.
What is the SMILES notation for 3-(but-2-enoylamino)propanoic acid?
The canonical SMILES for 3-(but-2-enoylamino)propanoic acid is CC=CC(=O)NCCC(=O)O.
What is the InChIKey of 3-(but-2-enoylamino)propanoic acid?
The InChIKey is YGLIJGLARRRFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-2-3-6(9)8-5-4-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-(but-2-enoylamino)propanoic acid?
3-(but-2-enoylamino)propanoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)propanoic acid is sourced from PubChem (CID 54507045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).