methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate

C16H17ClN2O6S — CID 88750825

IUPACmethyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
SMILESCOC(=O)C(Cl)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC(C)=O
InChIInChI=1S/C16H17ClN2O6S/c1-9(20)26-15-12(14(22)19(15)13(17)16(23)24-2)18-11(21)8-25-10-6-4-3-5-7-10/h3-7,12-13,15H,8H2,1-2H3,(H,18,21)/t12-,13?,15-/m1/s1
InChIKeyRPMRLJJZRRLAHK-ILWWEHDPSA-N
MW400.84 g/mol
LogP0.74
Rot. Bonds7

About methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate

methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate (PubChem CID 88750825) has the molecular formula C16H17ClN2O6S and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
PubChem CID88750825
Molecular FormulaC16H17ClN2O6S
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Namemethyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate
SMILESCOC(=O)C(Cl)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC(C)=O
InChIInChI=1S/C16H17ClN2O6S/c1-9(20)26-15-12(14(22)19(15)13(17)16(23)24-2)18-11(21)8-25-10-6-4-3-5-7-10/h3-7,12-13,15H,8H2,1-2H3,(H,18,21)/t12-,13?,15-/m1/s1
InChIKeyRPMRLJJZRRLAHK-ILWWEHDPSA-N
XLogP0.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate?
The IUPAC name of methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate (CID 88750825) is methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate.
What is the SMILES notation for methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate?
The canonical SMILES for methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate is COC(=O)C(Cl)N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1SC(C)=O.
What is the InChIKey of methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate?
The InChIKey is RPMRLJJZRRLAHK-ILWWEHDPSA-N. The full InChI is InChI=1S/C16H17ClN2O6S/c1-9(20)26-15-12(14(22)19(15)13(17)16(23)24-2)18-11(21)8-25-10-6-4-3-5-7-10/h3-7,12-13,15H,8H2,1-2H3,(H,18,21)/t12-,13?,15-/m1/s1.
What are the key properties of methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate?
methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate has a molecular weight of 400.84 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R)-2-acetylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-2-chloroacetate is sourced from PubChem (CID 88750825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).