3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid

C13H14N2O2 — CID 81008633

IUPAC3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
SMILESCn1ccnc1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-15-8-7-14-12(15)9-11(13(16)17)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,16,17)
InChIKeyGRKHANCXYMLITR-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.83
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid

3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid (PubChem CID 81008633) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
PubChem CID81008633
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
SMILESCn1ccnc1CC(C(=O)O)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-15-8-7-14-12(15)9-11(13(16)17)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,16,17)
InChIKeyGRKHANCXYMLITR-UHFFFAOYSA-N
XLogP1.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117402110
N-[(1-methylimidazol-2-yl)methyl]-3,3-diphenylpropanamide
CID 110444641
3-[(4-methyl-3-oxopyrazin-2-yl)amino]-2-phenylpropanoic acid
CID 62940771
4-(1-ethylimidazol-2-yl)-2-phenylbutanoic acid
CID 81009407
N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]cyclobutanecarboxamide
CID 97218361
2-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]pyridine-3-carboxamide
CID 71987373
[1-(1-methylimidazol-2-yl)-3-phenylpropan-2-yl]hydrazine
CID 105195404
4-(dimethylamino)-N-[(1R)-2-(1-methylimidazol-2-yl)-1-phenylethyl]benzamide
CID 95783170
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
(2S)-2-phenyl-4-pyrazol-1-ylbutanoic acid
CID 70199884
3-methyl-1-(1-methylimidazol-2-yl)-3-phenylbutan-2-ol
CID 79751999
2-methyl-N-[3-(1-methylimidazol-2-yl)-2-phenylpropyl]propan-2-amine
CID 81024683

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid?
The IUPAC name of 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid (CID 81008633) is 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid is Cn1ccnc1CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid?
The InChIKey is GRKHANCXYMLITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-15-8-7-14-12(15)9-11(13(16)17)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,16,17).
What are the key properties of 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid?
3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid has a molecular weight of 230.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid is sourced from PubChem (CID 81008633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).