5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C12H16N4O4 — CID 10755179

IUPAC5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(=O)Nc1ncc(CCCC2CC(C(=O)O)=NO2)[nH]1
InChIInChI=1S/C12H16N4O4/c1-7(17)14-12-13-6-8(15-12)3-2-4-9-5-10(11(18)19)16-20-9/h6,9H,2-5H2,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyDFOZOPYWZGZZER-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.92
Rot. Bonds6

About 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 10755179) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID10755179
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(=O)Nc1ncc(CCCC2CC(C(=O)O)=NO2)[nH]1
InChIInChI=1S/C12H16N4O4/c1-7(17)14-12-13-6-8(15-12)3-2-4-9-5-10(11(18)19)16-20-9/h6,9H,2-5H2,1H3,(H,18,19)(H2,13,14,15,17)
InChIKeyDFOZOPYWZGZZER-UHFFFAOYSA-N
XLogP0.92
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 10755179) is 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(=O)Nc1ncc(CCCC2CC(C(=O)O)=NO2)[nH]1.
What is the InChIKey of 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is DFOZOPYWZGZZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-7(17)14-12-13-6-8(15-12)3-2-4-9-5-10(11(18)19)16-20-9/h6,9H,2-5H2,1H3,(H,18,19)(H2,13,14,15,17).
What are the key properties of 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-acetamido-1H-imidazol-5-yl)propyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 10755179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).