2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid

C25H30N2O2 — CID 22400417

IUPAC2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
SMILESCCCCc1ncc(CC(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-23-26-18-22(27(23)19-21-13-9-6-10-14-21)17-25(2,24(28)29)16-20-11-7-5-8-12-20/h5-14,18H,3-4,15-17,19H2,1-2H3,(H,28,29)
InChIKeyHFWQUPYPFYRTQR-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.15
Rot. Bonds10

About 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid

2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid (PubChem CID 22400417) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
PubChem CID22400417
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid
SMILESCCCCc1ncc(CC(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c1-3-4-15-23-26-18-22(27(23)19-21-13-9-6-10-14-21)17-25(2,24(28)29)16-20-11-7-5-8-12-20/h5-14,18H,3-4,15-17,19H2,1-2H3,(H,28,29)
InChIKeyHFWQUPYPFYRTQR-UHFFFAOYSA-N
XLogP5.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
2-benzyl-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]oxy-2-methyl-3-oxopropanoic acid
CID 23191510
tert-butyl 4-[[2-butyl-5-(hydroxymethyl)imidazol-1-yl]methyl]benzoate
CID 10569476
tert-butyl 4-[[2-butyl-5-(chloromethyl)imidazol-1-yl]methyl]benzoate
CID 10642438
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
N-[4-[[5-(aminomethyl)-2-butylimidazol-1-yl]methyl]phenyl]sulfonylbenzamide
CID 68720192
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581
2-benzyl-3-[2-butyl-3-[(2-hydroxyphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 54313391
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
2-benzyl-4-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-methyl-3-thiophen-2-ylbut-3-enoic acid
CID 174332254
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid (CID 22400417) is 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid is CCCCc1ncc(CC(C)(Cc2ccccc2)C(=O)O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid?
The InChIKey is HFWQUPYPFYRTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-3-4-15-23-26-18-22(27(23)19-21-13-9-6-10-14-21)17-25(2,24(28)29)16-20-11-7-5-8-12-20/h5-14,18H,3-4,15-17,19H2,1-2H3,(H,28,29).
What are the key properties of 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid?
2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid has a molecular weight of 390.53 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 22400417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).