4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid

C9H13NO3 — CID 166824221

IUPAC4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid
SMILESC=C/C=C(\C)NC(=O)CCC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-4-7(2)10-8(11)5-6-9(12)13/h3-4H,1,5-6H2,2H3,(H,10,11)(H,12,13)/b7-4+
InChIKeyJRNQTWAYMVQCOO-QPJJXVBHSA-N
MW183.21 g/mol
LogP1.06
Rot. Bonds5

About 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid

4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid (PubChem CID 166824221) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid
PubChem CID166824221
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid
SMILESC=C/C=C(\C)NC(=O)CCC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-4-7(2)10-8(11)5-6-9(12)13/h3-4H,1,5-6H2,2H3,(H,10,11)(H,12,13)/b7-4+
InChIKeyJRNQTWAYMVQCOO-QPJJXVBHSA-N
XLogP1.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid?
The IUPAC name of 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid (CID 166824221) is 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid?
The canonical SMILES for 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid is C=C/C=C(\C)NC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid?
The InChIKey is JRNQTWAYMVQCOO-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-7(2)10-8(11)5-6-9(12)13/h3-4H,1,5-6H2,2H3,(H,10,11)(H,12,13)/b7-4+.
What are the key properties of 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid?
4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[(2E)-penta-2,4-dien-2-yl]amino]butanoic acid is sourced from PubChem (CID 166824221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).