2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid

C8H11BrN2O3S — CID 162763114

IUPAC2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
SMILESCCOC(c1nc(Br)cs1)C(N)C(=O)O
InChIInChI=1S/C8H11BrN2O3S/c1-2-14-6(5(10)8(12)13)7-11-4(9)3-15-7/h3,5-6H,2,10H2,1H3,(H,12,13)
InChIKeyOONSXEPMGGTTQH-UHFFFAOYSA-N
MW295.16 g/mol
LogP1.40
Rot. Bonds5

About 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid

2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid (PubChem CID 162763114) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
PubChem CID162763114
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
SMILESCCOC(c1nc(Br)cs1)C(N)C(=O)O
InChIInChI=1S/C8H11BrN2O3S/c1-2-14-6(5(10)8(12)13)7-11-4(9)3-15-7/h3,5-6H,2,10H2,1H3,(H,12,13)
InChIKeyOONSXEPMGGTTQH-UHFFFAOYSA-N
XLogP1.40
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The IUPAC name of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid (CID 162763114) is 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid.
What is the SMILES notation for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The canonical SMILES for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid is CCOC(c1nc(Br)cs1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The InChIKey is OONSXEPMGGTTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c1-2-14-6(5(10)8(12)13)7-11-4(9)3-15-7/h3,5-6H,2,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid has a molecular weight of 295.16 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid is sourced from PubChem (CID 162763114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).