4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid

C18H19N3O2S — CID 23509783

IUPAC4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid
SMILESO=C(O)C(CCc1ncc(-c2ccccc2)[nH]1)NCc1ccsc1
InChIInChI=1S/C18H19N3O2S/c22-18(23)15(19-10-13-8-9-24-12-13)6-7-17-20-11-16(21-17)14-4-2-1-3-5-14/h1-5,8-9,11-12,15,19H,6-7,10H2,(H,20,21)(H,22,23)
InChIKeyGVLBAERWTLYFGK-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.31
Rot. Bonds8

About 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid

4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid (PubChem CID 23509783) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid
PubChem CID23509783
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid
SMILESO=C(O)C(CCc1ncc(-c2ccccc2)[nH]1)NCc1ccsc1
InChIInChI=1S/C18H19N3O2S/c22-18(23)15(19-10-13-8-9-24-12-13)6-7-17-20-11-16(21-17)14-4-2-1-3-5-14/h1-5,8-9,11-12,15,19H,6-7,10H2,(H,20,21)(H,22,23)
InChIKeyGVLBAERWTLYFGK-UHFFFAOYSA-N
XLogP3.31
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid (CID 23509783) is 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid is O=C(O)C(CCc1ncc(-c2ccccc2)[nH]1)NCc1ccsc1.
What is the InChIKey of 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid?
The InChIKey is GVLBAERWTLYFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c22-18(23)15(19-10-13-8-9-24-12-13)6-7-17-20-11-16(21-17)14-4-2-1-3-5-14/h1-5,8-9,11-12,15,19H,6-7,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid?
4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid has a molecular weight of 341.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-phenyl-1H-imidazol-2-yl)-2-(thiophen-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 23509783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).