3-(propylamino)prop-2-enoic acid

C6H11NO2 — CID 87503886

IUPAC3-(propylamino)prop-2-enoic acid
SMILESCCCNC=CC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h3,5,7H,2,4H2,1H3,(H,8,9)
InChIKeyAHNQMRQARXDIJL-UHFFFAOYSA-N
MW129.16 g/mol
LogP0.58
Rot. Bonds4

About 3-(propylamino)prop-2-enoic acid

3-(propylamino)prop-2-enoic acid (PubChem CID 87503886) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 3-(propylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(propylamino)prop-2-enoic acid
PubChem CID87503886
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name3-(propylamino)prop-2-enoic acid
SMILESCCCNC=CC(=O)O
InChIInChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h3,5,7H,2,4H2,1H3,(H,8,9)
InChIKeyAHNQMRQARXDIJL-UHFFFAOYSA-N
XLogP0.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)prop-2-enoic acid?
The IUPAC name of 3-(propylamino)prop-2-enoic acid (CID 87503886) is 3-(propylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(propylamino)prop-2-enoic acid?
The canonical SMILES for 3-(propylamino)prop-2-enoic acid is CCCNC=CC(=O)O.
What is the InChIKey of 3-(propylamino)prop-2-enoic acid?
The InChIKey is AHNQMRQARXDIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-2-4-7-5-3-6(8)9/h3,5,7H,2,4H2,1H3,(H,8,9).
What are the key properties of 3-(propylamino)prop-2-enoic acid?
3-(propylamino)prop-2-enoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)prop-2-enoic acid is sourced from PubChem (CID 87503886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).