(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid

C22H23N3O3 — CID 67979624

IUPAC(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid
SMILESCCCC/C(NC(C)=O)=C(/Cc1ccc(-c2ccccc2C#N)cn1)C(=O)O
InChIInChI=1S/C22H23N3O3/c1-3-4-9-21(25-15(2)26)20(22(27)28)12-18-11-10-17(14-24-18)19-8-6-5-7-16(19)13-23/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,28)/b21-20+
InChIKeyZBQKZHRVTWACPW-QZQOTICOSA-N
MW377.44 g/mol
LogP3.83
Rot. Bonds8

About (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid

(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid (PubChem CID 67979624) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid
PubChem CID67979624
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid
SMILESCCCC/C(NC(C)=O)=C(/Cc1ccc(-c2ccccc2C#N)cn1)C(=O)O
InChIInChI=1S/C22H23N3O3/c1-3-4-9-21(25-15(2)26)20(22(27)28)12-18-11-10-17(14-24-18)19-8-6-5-7-16(19)13-23/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,28)/b21-20+
InChIKeyZBQKZHRVTWACPW-QZQOTICOSA-N
XLogP3.83
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid?
The IUPAC name of (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid (CID 67979624) is (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid.
What is the SMILES notation for (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid?
The canonical SMILES for (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid is CCCC/C(NC(C)=O)=C(/Cc1ccc(-c2ccccc2C#N)cn1)C(=O)O.
What is the InChIKey of (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid?
The InChIKey is ZBQKZHRVTWACPW-QZQOTICOSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-4-9-21(25-15(2)26)20(22(27)28)12-18-11-10-17(14-24-18)19-8-6-5-7-16(19)13-23/h5-8,10-11,14H,3-4,9,12H2,1-2H3,(H,25,26)(H,27,28)/b21-20+.
What are the key properties of (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid?
(E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid has a molecular weight of 377.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-acetamido-2-[[5-(2-cyanophenyl)-2-pyridinyl]methyl]hept-2-enoic acid is sourced from PubChem (CID 67979624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).