3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid

C6H7BrN2O2S — CID 84707376

IUPAC3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1sncc1Br
InChIInChI=1S/C6H7BrN2O2S/c7-4-2-9-12-5(4)3(1-8)6(10)11/h2-3H,1,8H2,(H,10,11)
InChIKeyBGBOBLOORQSMDN-UHFFFAOYSA-N
MW251.10 g/mol
LogP1.03
Rot. Bonds3

About 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid

3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid (PubChem CID 84707376) has the molecular formula C6H7BrN2O2S and a molecular weight of 251.10 g/mol. Its IUPAC name is 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
PubChem CID84707376
Molecular FormulaC6H7BrN2O2S
Molecular Weight251.10 g/mol
Exact Mass249.94
IUPAC Name3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid
SMILESNCC(C(=O)O)c1sncc1Br
InChIInChI=1S/C6H7BrN2O2S/c7-4-2-9-12-5(4)3(1-8)6(10)11/h2-3H,1,8H2,(H,10,11)
InChIKeyBGBOBLOORQSMDN-UHFFFAOYSA-N
XLogP1.03
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.10
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid (CID 84707376) is 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid is NCC(C(=O)O)c1sncc1Br.
What is the InChIKey of 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
The InChIKey is BGBOBLOORQSMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2S/c7-4-2-9-12-5(4)3(1-8)6(10)11/h2-3H,1,8H2,(H,10,11).
What are the key properties of 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid?
3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid has a molecular weight of 251.10 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-bromo-1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 84707376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).