(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C8H12N2O3S — CID 57076077

IUPAC(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESN[C@H]1CC[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C8H12N2O3S/c9-4-1-2-6-10(7(4)11)5(3-14-6)8(12)13/h4-6H,1-3,9H2,(H,12,13)/t4-,5-,6-/m0/s1
InChIKeyXAXZLKYYVQEPGD-ZLUOBGJFSA-N
MW216.26 g/mol
LogP-0.54
Rot. Bonds1

About (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 57076077) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID57076077
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESN[C@H]1CC[C@@H]2SC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C8H12N2O3S/c9-4-1-2-6-10(7(4)11)5(3-14-6)8(12)13/h4-6H,1-3,9H2,(H,12,13)/t4-,5-,6-/m0/s1
InChIKeyXAXZLKYYVQEPGD-ZLUOBGJFSA-N
XLogP-0.54
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic 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 (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 57076077) is (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is N[C@H]1CC[C@@H]2SC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is XAXZLKYYVQEPGD-ZLUOBGJFSA-N. The full InChI is InChI=1S/C8H12N2O3S/c9-4-1-2-6-10(7(4)11)5(3-14-6)8(12)13/h4-6H,1-3,9H2,(H,12,13)/t4-,5-,6-/m0/s1.
What are the key properties of (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 216.26 g/mol, XLogP of -0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 57076077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).