3-[acetyl(prop-2-enyl)amino]propanoic acid

C8H13NO3 — CID 14093042

IUPAC3-[acetyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-5-9(7(2)10)6-4-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyLDODKGQCEZERGM-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds5

About 3-[acetyl(prop-2-enyl)amino]propanoic acid

3-[acetyl(prop-2-enyl)amino]propanoic acid (PubChem CID 14093042) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[acetyl(prop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl(prop-2-enyl)amino]propanoic acid
PubChem CID14093042
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[acetyl(prop-2-enyl)amino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(C)=O
InChIInChI=1S/C8H13NO3/c1-3-5-9(7(2)10)6-4-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyLDODKGQCEZERGM-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(prop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[acetyl(prop-2-enyl)amino]propanoic acid (CID 14093042) is 3-[acetyl(prop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[acetyl(prop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[acetyl(prop-2-enyl)amino]propanoic acid is C=CCN(CCC(=O)O)C(C)=O.
What is the InChIKey of 3-[acetyl(prop-2-enyl)amino]propanoic acid?
The InChIKey is LDODKGQCEZERGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-5-9(7(2)10)6-4-8(11)12/h3H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 3-[acetyl(prop-2-enyl)amino]propanoic acid?
3-[acetyl(prop-2-enyl)amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(prop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 14093042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).