3-[[(E)-but-2-enyl]-ethylamino]propanoic acid

C9H17NO2 — CID 61010343

IUPAC3-[[(E)-but-2-enyl]-ethylamino]propanoic acid
SMILESC/C=C/CN(CC)CCC(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-7-10(4-2)8-6-9(11)12/h3,5H,4,6-8H2,1-2H3,(H,11,12)/b5-3+
InChIKeyLIXJQGHRKVIVLE-HWKANZROSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds6

About 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid

3-[[(E)-but-2-enyl]-ethylamino]propanoic acid (PubChem CID 61010343) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-but-2-enyl]-ethylamino]propanoic acid
PubChem CID61010343
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[[(E)-but-2-enyl]-ethylamino]propanoic acid
SMILESC/C=C/CN(CC)CCC(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-7-10(4-2)8-6-9(11)12/h3,5H,4,6-8H2,1-2H3,(H,11,12)/b5-3+
InChIKeyLIXJQGHRKVIVLE-HWKANZROSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
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-[[(E)-but-2-enyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid (CID 61010343) is 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid is C/C=C/CN(CC)CCC(=O)O.
What is the InChIKey of 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid?
The InChIKey is LIXJQGHRKVIVLE-HWKANZROSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-7-10(4-2)8-6-9(11)12/h3,5H,4,6-8H2,1-2H3,(H,11,12)/b5-3+.
What are the key properties of 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid?
3-[[(E)-but-2-enyl]-ethylamino]propanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-but-2-enyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).