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

C8H11BrN2O3S — CID 162762635

IUPAC(2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](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)/t5-,6-/m0/s1
InChIKeyOONSXEPMGGTTQH-WDSKDSINSA-N
MW295.16 g/mol
LogP1.40
Rot. Bonds5

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

(2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid (PubChem CID 162762635) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
PubChem CID162762635
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name(2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid
SMILESCCO[C@H](c1nc(Br)cs1)[C@H](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)/t5-,6-/m0/s1
InChIKeyOONSXEPMGGTTQH-WDSKDSINSA-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

Analyze (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid (CID 162762635) is (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid is CCO[C@H](c1nc(Br)cs1)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
The InChIKey is OONSXEPMGGTTQH-WDSKDSINSA-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)/t5-,6-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid?
(2S,3S)-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 (2S,3S)-2-amino-3-(4-bromo-1,3-thiazol-2-yl)-3-ethoxypropanoic acid is sourced from PubChem (CID 162762635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).