3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid

C10H17N3O2 — CID 64701562

IUPAC3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid
SMILESCCn1ccnc1NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17N3O2/c1-4-13-6-5-11-9(13)12-10(2,3)7-8(14)15/h5-6H,4,7H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyOKGWCFXADWWHRX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.57
Rot. Bonds5

About 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid

3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid (PubChem CID 64701562) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid
PubChem CID64701562
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid
SMILESCCn1ccnc1NC(C)(C)CC(=O)O
InChIInChI=1S/C10H17N3O2/c1-4-13-6-5-11-9(13)12-10(2,3)7-8(14)15/h5-6H,4,7H2,1-3H3,(H,11,12)(H,14,15)
InChIKeyOKGWCFXADWWHRX-UHFFFAOYSA-N
XLogP1.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic 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 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid (CID 64701562) is 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid is CCn1ccnc1NC(C)(C)CC(=O)O.
What is the InChIKey of 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is OKGWCFXADWWHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-13-6-5-11-9(13)12-10(2,3)7-8(14)15/h5-6H,4,7H2,1-3H3,(H,11,12)(H,14,15).
What are the key properties of 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid?
3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylimidazol-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64701562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).