3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid

C15H18FN3O4 — CID 18970352

IUPAC3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid
SMILESCNC(=O)c1cc(F)ccc1N1C=CN(CCC(=O)O)C1CO
InChIInChI=1S/C15H18FN3O4/c1-17-15(23)11-8-10(16)2-3-12(11)19-7-6-18(13(19)9-20)5-4-14(21)22/h2-3,6-8,13,20H,4-5,9H2,1H3,(H,17,23)(H,21,22)
InChIKeyHWQWJMYAAMLICP-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.57
Rot. Bonds6

About 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid

3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid (PubChem CID 18970352) has the molecular formula C15H18FN3O4 and a molecular weight of 323.32 g/mol. Its IUPAC name is 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid
PubChem CID18970352
Molecular FormulaC15H18FN3O4
Molecular Weight323.32 g/mol
Exact Mass323.13
IUPAC Name3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid
SMILESCNC(=O)c1cc(F)ccc1N1C=CN(CCC(=O)O)C1CO
InChIInChI=1S/C15H18FN3O4/c1-17-15(23)11-8-10(16)2-3-12(11)19-7-6-18(13(19)9-20)5-4-14(21)22/h2-3,6-8,13,20H,4-5,9H2,1H3,(H,17,23)(H,21,22)
InChIKeyHWQWJMYAAMLICP-UHFFFAOYSA-N
XLogP0.57
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid (CID 18970352) is 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid is CNC(=O)c1cc(F)ccc1N1C=CN(CCC(=O)O)C1CO.
What is the InChIKey of 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid?
The InChIKey is HWQWJMYAAMLICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4/c1-17-15(23)11-8-10(16)2-3-12(11)19-7-6-18(13(19)9-20)5-4-14(21)22/h2-3,6-8,13,20H,4-5,9H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid?
3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid has a molecular weight of 323.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-fluoro-2-(methylcarbamoyl)phenyl]-2-(hydroxymethyl)-2H-imidazol-1-yl]propanoic acid is sourced from PubChem (CID 18970352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).