2-benzyl-4-(1H-imidazol-5-yl)butanoic acid

C14H16N2O2 — CID 10014713

IUPAC2-benzyl-4-(1H-imidazol-5-yl)butanoic acid
SMILESO=C(O)C(CCc1cnc[nH]1)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-14(18)12(6-7-13-9-15-10-16-13)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,15,16)(H,17,18)
InChIKeySPBDRBFASAHQLJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.29
Rot. Bonds6

About 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid

2-benzyl-4-(1H-imidazol-5-yl)butanoic acid (PubChem CID 10014713) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(1H-imidazol-5-yl)butanoic acid
PubChem CID10014713
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-benzyl-4-(1H-imidazol-5-yl)butanoic acid
SMILESO=C(O)C(CCc1cnc[nH]1)Cc1ccccc1
InChIInChI=1S/C14H16N2O2/c17-14(18)12(6-7-13-9-15-10-16-13)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,15,16)(H,17,18)
InChIKeySPBDRBFASAHQLJ-UHFFFAOYSA-N
XLogP2.29
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid?
The IUPAC name of 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid (CID 10014713) is 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid.
What is the SMILES notation for 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid?
The canonical SMILES for 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid is O=C(O)C(CCc1cnc[nH]1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid?
The InChIKey is SPBDRBFASAHQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c17-14(18)12(6-7-13-9-15-10-16-13)8-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid?
2-benzyl-4-(1H-imidazol-5-yl)butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(1H-imidazol-5-yl)butanoic acid is sourced from PubChem (CID 10014713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).