2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid

C8H11ClN2O4S — CID 88794169

IUPAC2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid
SMILESN[C@H]1C(=O)N(CC(=S)OCC(=O)O)[C@H]1CCl
InChIInChI=1S/C8H11ClN2O4S/c9-1-4-7(10)8(14)11(4)2-6(16)15-3-5(12)13/h4,7H,1-3,10H2,(H,12,13)/t4-,7+/m0/s1
InChIKeyNRTCDONVTXUVGE-MHTLYPKNSA-N
MW266.71 g/mol
LogP-0.81
Rot. Bonds5

About 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid

2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid (PubChem CID 88794169) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid
PubChem CID88794169
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid
SMILESN[C@H]1C(=O)N(CC(=S)OCC(=O)O)[C@H]1CCl
InChIInChI=1S/C8H11ClN2O4S/c9-1-4-7(10)8(14)11(4)2-6(16)15-3-5(12)13/h4,7H,1-3,10H2,(H,12,13)/t4-,7+/m0/s1
InChIKeyNRTCDONVTXUVGE-MHTLYPKNSA-N
XLogP-0.81
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic 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 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid?
The IUPAC name of 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid (CID 88794169) is 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid.
What is the SMILES notation for 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid?
The canonical SMILES for 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid is N[C@H]1C(=O)N(CC(=S)OCC(=O)O)[C@H]1CCl.
What is the InChIKey of 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid?
The InChIKey is NRTCDONVTXUVGE-MHTLYPKNSA-N. The full InChI is InChI=1S/C8H11ClN2O4S/c9-1-4-7(10)8(14)11(4)2-6(16)15-3-5(12)13/h4,7H,1-3,10H2,(H,12,13)/t4-,7+/m0/s1.
What are the key properties of 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid?
2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid has a molecular weight of 266.71 g/mol, XLogP of -0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3R)-3-amino-2-(chloromethyl)-4-oxoazetidin-1-yl]ethanethioyl]oxyacetic acid is sourced from PubChem (CID 88794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).