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

C9H15N3O2 — CID 66680493

IUPAC[3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate
SMILESCC(=O)OC(Cc1cnc[nH]1)C(C)N
InChIInChI=1S/C9H15N3O2/c1-6(10)9(14-7(2)13)3-8-4-11-5-12-8/h4-6,9H,3,10H2,1-2H3,(H,11,12)
InChIKeySGHPXEPDSJRFHN-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.23
Rot. Bonds4

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

[3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate (PubChem CID 66680493) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate
PubChem CID66680493
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name[3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate
SMILESCC(=O)OC(Cc1cnc[nH]1)C(C)N
InChIInChI=1S/C9H15N3O2/c1-6(10)9(14-7(2)13)3-8-4-11-5-12-8/h4-6,9H,3,10H2,1-2H3,(H,11,12)
InChIKeySGHPXEPDSJRFHN-UHFFFAOYSA-N
XLogP0.23
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate?
The IUPAC name of [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate (CID 66680493) is [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate.
What is the SMILES notation for [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate?
The canonical SMILES for [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate is CC(=O)OC(Cc1cnc[nH]1)C(C)N.
What is the InChIKey of [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate?
The InChIKey is SGHPXEPDSJRFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6(10)9(14-7(2)13)3-8-4-11-5-12-8/h4-6,9H,3,10H2,1-2H3,(H,11,12).
What are the key properties of [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate?
[3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate has a molecular weight of 197.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(1H-imidazol-5-yl)butan-2-yl] acetate is sourced from PubChem (CID 66680493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).