5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid

C8H12N2O3 — CID 165440729

IUPAC5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid
SMILESCCC[C@H](N)c1ocnc1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-2-3-5(9)7-6(8(11)12)10-4-13-7/h4-5H,2-3,9H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyGMZBXEKRJGPXAC-YFKPBYRVSA-N
MW184.19 g/mol
LogP1.17
Rot. Bonds4

About 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid

5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 165440729) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid
PubChem CID165440729
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid
SMILESCCC[C@H](N)c1ocnc1C(=O)O
InChIInChI=1S/C8H12N2O3/c1-2-3-5(9)7-6(8(11)12)10-4-13-7/h4-5H,2-3,9H2,1H3,(H,11,12)/t5-/m0/s1
InChIKeyGMZBXEKRJGPXAC-YFKPBYRVSA-N
XLogP1.17
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid (CID 165440729) is 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid is CCC[C@H](N)c1ocnc1C(=O)O.
What is the InChIKey of 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is GMZBXEKRJGPXAC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-2-3-5(9)7-6(8(11)12)10-4-13-7/h4-5H,2-3,9H2,1H3,(H,11,12)/t5-/m0/s1.
What are the key properties of 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid?
5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminobutyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 165440729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).