methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate

C11H19N3O2 — CID 102969607

IUPACmethyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cncc1C(N)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(12)9-5-13-6-14(9)8(3)11(15)16-4/h5-8,10H,12H2,1-4H3
InChIKeyPIIIOZCROIJIKC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.27
Rot. Bonds4

About methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate

methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate (PubChem CID 102969607) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate
PubChem CID102969607
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(C)n1cncc1C(N)C(C)C
InChIInChI=1S/C11H19N3O2/c1-7(2)10(12)9-5-13-6-14(9)8(3)11(15)16-4/h5-8,10H,12H2,1-4H3
InChIKeyPIIIOZCROIJIKC-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate (CID 102969607) is methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate is COC(=O)C(C)n1cncc1C(N)C(C)C.
What is the InChIKey of methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate?
The InChIKey is PIIIOZCROIJIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7(2)10(12)9-5-13-6-14(9)8(3)11(15)16-4/h5-8,10H,12H2,1-4H3.
What are the key properties of methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate?
methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate has a molecular weight of 225.29 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-amino-2-methylpropyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 102969607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).