ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate

C11H19N3O2 — CID 165490170

IUPACethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
SMILESCCOC(=O)C(N)C(C)n1cc(C)nc1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)10(12)8(3)14-6-7(2)13-9(14)4/h6,8,10H,5,12H2,1-4H3
InChIKeyKTXLVXUBLMTCPX-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.95
Rot. Bonds4

About ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate

ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate (PubChem CID 165490170) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
PubChem CID165490170
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
SMILESCCOC(=O)C(N)C(C)n1cc(C)nc1C
InChIInChI=1S/C11H19N3O2/c1-5-16-11(15)10(12)8(3)14-6-7(2)13-9(14)4/h6,8,10H,5,12H2,1-4H3
InChIKeyKTXLVXUBLMTCPX-UHFFFAOYSA-N
XLogP0.95
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate (CID 165490170) is ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate is CCOC(=O)C(N)C(C)n1cc(C)nc1C.
What is the InChIKey of ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate?
The InChIKey is KTXLVXUBLMTCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-16-11(15)10(12)8(3)14-6-7(2)13-9(14)4/h6,8,10H,5,12H2,1-4H3.
What are the key properties of ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate?
ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate is sourced from PubChem (CID 165490170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).