3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid

C13H13N3O3S — CID 24711671

IUPAC3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13N3O3S/c17-12(4-3-10-2-1-5-20-10)16-11(13(18)19)6-9-7-14-8-15-9/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/b4-3+
InChIKeyKXGIMCVIGNANIC-ONEGZZNKSA-N
MW291.33 g/mol
LogP1.30
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid

3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid (PubChem CID 24711671) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
PubChem CID24711671
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1cccs1)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H13N3O3S/c17-12(4-3-10-2-1-5-20-10)16-11(13(18)19)6-9-7-14-8-15-9/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/b4-3+
InChIKeyKXGIMCVIGNANIC-ONEGZZNKSA-N
XLogP1.30
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.30
H-Bond Donors ≤ 53
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 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid (CID 24711671) is 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1cccs1)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
The InChIKey is KXGIMCVIGNANIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H13N3O3S/c17-12(4-3-10-2-1-5-20-10)16-11(13(18)19)6-9-7-14-8-15-9/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/b4-3+.
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid?
3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 24711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).