[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate

C23H22N2O4S — CID 139901418

IUPAC[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1NC(=O)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-30(27,28)29-22-20(21(26)24-22)25-23(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,22,25H,1H3,(H,24,26)/t20-,22+/m0/s1
InChIKeyMFKPYYCIKJLODU-RBBKRZOGSA-N
MW422.51 g/mol
LogP2.37
Rot. Bonds7

About [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate

[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate (PubChem CID 139901418) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
PubChem CID139901418
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1NC(=O)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N2O4S/c1-30(27,28)29-22-20(21(26)24-22)25-23(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,22,25H,1H3,(H,24,26)/t20-,22+/m0/s1
InChIKeyMFKPYYCIKJLODU-RBBKRZOGSA-N
XLogP2.37
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate 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 [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate?
The IUPAC name of [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate (CID 139901418) is [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate?
The canonical SMILES for [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate is CS(=O)(=O)O[C@H]1NC(=O)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate?
The InChIKey is MFKPYYCIKJLODU-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-30(27,28)29-22-20(21(26)24-22)25-23(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,22,25H,1H3,(H,24,26)/t20-,22+/m0/s1.
What are the key properties of [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate?
[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate has a molecular weight of 422.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate is sourced from PubChem (CID 139901418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).