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

C6H8N2O2S — CID 82598484

IUPAC3-amino-3-(1,2-thiazol-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccns1
InChIInChI=1S/C6H8N2O2S/c7-4(3-6(9)10)5-1-2-8-11-5/h1-2,4H,3,7H2,(H,9,10)
InChIKeyLKMJIQPHAJQCAN-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.62
Rot. Bonds3

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

3-amino-3-(1,2-thiazol-5-yl)propanoic acid (PubChem CID 82598484) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-amino-3-(1,2-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(1,2-thiazol-5-yl)propanoic acid
PubChem CID82598484
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-amino-3-(1,2-thiazol-5-yl)propanoic acid
SMILESNC(CC(=O)O)c1ccns1
InChIInChI=1S/C6H8N2O2S/c7-4(3-6(9)10)5-1-2-8-11-5/h1-2,4H,3,7H2,(H,9,10)
InChIKeyLKMJIQPHAJQCAN-UHFFFAOYSA-N
XLogP0.62
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,2-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-amino-3-(1,2-thiazol-5-yl)propanoic acid (CID 82598484) is 3-amino-3-(1,2-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(1,2-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(1,2-thiazol-5-yl)propanoic acid is NC(CC(=O)O)c1ccns1.
What is the InChIKey of 3-amino-3-(1,2-thiazol-5-yl)propanoic acid?
The InChIKey is LKMJIQPHAJQCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c7-4(3-6(9)10)5-1-2-8-11-5/h1-2,4H,3,7H2,(H,9,10).
What are the key properties of 3-amino-3-(1,2-thiazol-5-yl)propanoic acid?
3-amino-3-(1,2-thiazol-5-yl)propanoic acid has a molecular weight of 172.21 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,2-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 82598484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).