[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate

C10H15N3O3 — CID 66680775

IUPAC[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1cnc[nH]1)C(N)C(C)=O
InChIInChI=1S/C10H15N3O3/c1-6(14)10(11)9(16-7(2)15)3-8-4-12-5-13-8/h4-5,9-10H,3,11H2,1-2H3,(H,12,13)
InChIKeyVTBJLOYQMCWASC-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.20
Rot. Bonds5

About [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate

[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate (PubChem CID 66680775) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate
PubChem CID66680775
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate
SMILESCC(=O)OC(Cc1cnc[nH]1)C(N)C(C)=O
InChIInChI=1S/C10H15N3O3/c1-6(14)10(11)9(16-7(2)15)3-8-4-12-5-13-8/h4-5,9-10H,3,11H2,1-2H3,(H,12,13)
InChIKeyVTBJLOYQMCWASC-UHFFFAOYSA-N
XLogP-0.20
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate?
The IUPAC name of [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate (CID 66680775) is [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate.
What is the SMILES notation for [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate?
The canonical SMILES for [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate is CC(=O)OC(Cc1cnc[nH]1)C(N)C(C)=O.
What is the InChIKey of [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate?
The InChIKey is VTBJLOYQMCWASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-6(14)10(11)9(16-7(2)15)3-8-4-12-5-13-8/h4-5,9-10H,3,11H2,1-2H3,(H,12,13).
What are the key properties of [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate?
[3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate has a molecular weight of 225.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(1H-imidazol-5-yl)-4-oxopentan-2-yl] acetate is sourced from PubChem (CID 66680775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).