4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid

C16H21N3O2 — CID 116694044

IUPAC4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid
SMILESCNC(CCn1cnc(C)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12-13(2)19(11-18-12)10-9-16(17-3,15(20)21)14-7-5-4-6-8-14/h4-8,11,17H,9-10H2,1-3H3,(H,20,21)
InChIKeyJFHWLAZHOJQOON-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.09
Rot. Bonds6

About 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid

4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid (PubChem CID 116694044) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid
PubChem CID116694044
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid
SMILESCNC(CCn1cnc(C)c1C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21N3O2/c1-12-13(2)19(11-18-12)10-9-16(17-3,15(20)21)14-7-5-4-6-8-14/h4-8,11,17H,9-10H2,1-3H3,(H,20,21)
InChIKeyJFHWLAZHOJQOON-UHFFFAOYSA-N
XLogP2.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid (CID 116694044) is 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid is CNC(CCn1cnc(C)c1C)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid?
The InChIKey is JFHWLAZHOJQOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-13(2)19(11-18-12)10-9-16(17-3,15(20)21)14-7-5-4-6-8-14/h4-8,11,17H,9-10H2,1-3H3,(H,20,21).
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid?
4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 116694044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).