methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate

C12H21N3O2 — CID 63039554

IUPACmethyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCn1ccnc1C)NC(C)C
InChIInChI=1S/C12H21N3O2/c1-9(2)14-11(12(16)17-4)5-7-15-8-6-13-10(15)3/h6,8-9,11,14H,5,7H2,1-4H3
InChIKeyXNXDMFAAUHFOFQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.12
Rot. Bonds6

About methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate

methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 63039554) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID63039554
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCn1ccnc1C)NC(C)C
InChIInChI=1S/C12H21N3O2/c1-9(2)14-11(12(16)17-4)5-7-15-8-6-13-10(15)3/h6,8-9,11,14H,5,7H2,1-4H3
InChIKeyXNXDMFAAUHFOFQ-UHFFFAOYSA-N
XLogP1.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate 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 methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate (CID 63039554) is methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCn1ccnc1C)NC(C)C.
What is the InChIKey of methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is XNXDMFAAUHFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)14-11(12(16)17-4)5-7-15-8-6-13-10(15)3/h6,8-9,11,14H,5,7H2,1-4H3.
What are the key properties of methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate?
methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylimidazol-1-yl)-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 63039554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).