N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide

C31H28N2O3S — CID 54478307

IUPACN-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N[C@@H]1CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O3S/c34-28(21-36-26-19-11-4-12-20-26)33-29-27(32-30(29)35)22-37-31(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,27,29H,21-22H2,(H,32,35)(H,33,34)/t27-,29+/m1/s1
InChIKeyXNECEHFOHGJGPA-PXJZQJOASA-N
MW508.64 g/mol
LogP4.77
Rot. Bonds10

About N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide

N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide (PubChem CID 54478307) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide
PubChem CID54478307
Molecular FormulaC31H28N2O3S
Molecular Weight508.64 g/mol
Exact Mass508.18
IUPAC NameN-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N[C@@H]1C(=O)N[C@@H]1CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O3S/c34-28(21-36-26-19-11-4-12-20-26)33-29-27(32-30(29)35)22-37-31(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,27,29H,21-22H2,(H,32,35)(H,33,34)/t27-,29+/m1/s1
InChIKeyXNECEHFOHGJGPA-PXJZQJOASA-N
XLogP4.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide (CID 54478307) is N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)N[C@@H]1C(=O)N[C@@H]1CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide?
The InChIKey is XNECEHFOHGJGPA-PXJZQJOASA-N. The full InChI is InChI=1S/C31H28N2O3S/c34-28(21-36-26-19-11-4-12-20-26)33-29-27(32-30(29)35)22-37-31(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-20,27,29H,21-22H2,(H,32,35)(H,33,34)/t27-,29+/m1/s1.
What are the key properties of N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide?
N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide has a molecular weight of 508.64 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-2-oxo-4-(tritylsulfanylmethyl)azetidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 54478307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).