2-[[(E)-but-2-enoyl]-propylamino]butanoic acid

C11H19NO3 — CID 169445896

IUPAC2-[[(E)-but-2-enoyl]-propylamino]butanoic acid
SMILESC/C=C/C(=O)N(CCC)C(CC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-7-10(13)12(8-5-2)9(6-3)11(14)15/h4,7,9H,5-6,8H2,1-3H3,(H,14,15)/b7-4+
InChIKeyWYRAYBZRELYCLS-QPJJXVBHSA-N
MW213.28 g/mol
LogP1.66
Rot. Bonds6

About 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid

2-[[(E)-but-2-enoyl]-propylamino]butanoic acid (PubChem CID 169445896) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid.

Molecular Properties

Compound Name2-[[(E)-but-2-enoyl]-propylamino]butanoic acid
PubChem CID169445896
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-[[(E)-but-2-enoyl]-propylamino]butanoic acid
SMILESC/C=C/C(=O)N(CCC)C(CC)C(=O)O
InChIInChI=1S/C11H19NO3/c1-4-7-10(13)12(8-5-2)9(6-3)11(14)15/h4,7,9H,5-6,8H2,1-3H3,(H,14,15)/b7-4+
InChIKeyWYRAYBZRELYCLS-QPJJXVBHSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
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 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid?
The IUPAC name of 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid (CID 169445896) is 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid.
What is the SMILES notation for 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid?
The canonical SMILES for 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid is C/C=C/C(=O)N(CCC)C(CC)C(=O)O.
What is the InChIKey of 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid?
The InChIKey is WYRAYBZRELYCLS-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-10(13)12(8-5-2)9(6-3)11(14)15/h4,7,9H,5-6,8H2,1-3H3,(H,14,15)/b7-4+.
What are the key properties of 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid?
2-[[(E)-but-2-enoyl]-propylamino]butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-but-2-enoyl]-propylamino]butanoic acid is sourced from PubChem (CID 169445896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).