(E)-2-acetamidobut-2-enoic acid

C6H9NO3 — CID 5363298

IUPAC(E)-2-acetamidobut-2-enoic acid
SMILESC/C=C(/NC(C)=O)C(=O)O
InChIInChI=1S/C6H9NO3/c1-3-5(6(9)10)7-4(2)8/h3H,1-2H3,(H,7,8)(H,9,10)/b5-3+
InChIKeyRZLLYKKORUSDSK-HWKANZROSA-N
MW143.14 g/mol
LogP0.11
Rot. Bonds2

About (E)-2-acetamidobut-2-enoic acid

(E)-2-acetamidobut-2-enoic acid (PubChem CID 5363298) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is (E)-2-acetamidobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamidobut-2-enoic acid
PubChem CID5363298
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name(E)-2-acetamidobut-2-enoic acid
SMILESC/C=C(/NC(C)=O)C(=O)O
InChIInChI=1S/C6H9NO3/c1-3-5(6(9)10)7-4(2)8/h3H,1-2H3,(H,7,8)(H,9,10)/b5-3+
InChIKeyRZLLYKKORUSDSK-HWKANZROSA-N
XLogP0.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.11
H-Bond Donors ≤ 52
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 (E)-2-acetamidobut-2-enoic acid?
The IUPAC name of (E)-2-acetamidobut-2-enoic acid (CID 5363298) is (E)-2-acetamidobut-2-enoic acid.
What is the SMILES notation for (E)-2-acetamidobut-2-enoic acid?
The canonical SMILES for (E)-2-acetamidobut-2-enoic acid is C/C=C(/NC(C)=O)C(=O)O.
What is the InChIKey of (E)-2-acetamidobut-2-enoic acid?
The InChIKey is RZLLYKKORUSDSK-HWKANZROSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-5(6(9)10)7-4(2)8/h3H,1-2H3,(H,7,8)(H,9,10)/b5-3+.
What are the key properties of (E)-2-acetamidobut-2-enoic acid?
(E)-2-acetamidobut-2-enoic acid has a molecular weight of 143.14 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamidobut-2-enoic acid is sourced from PubChem (CID 5363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).