[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate

C19H28N2O3SSi — CID 173328733

IUPAC[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1N(C(C)(C)C)C(=O)[C@@]1(NC(=S)Cc1ccccc1)[SiH](C)C
InChIInChI=1S/C19H28N2O3SSi/c1-13(22)24-17-19(26(5)6,16(23)21(17)18(2,3)4)20-15(25)12-14-10-8-7-9-11-14/h7-11,17,26H,12H2,1-6H3,(H,20,25)/t17-,19+/m0/s1
InChIKeyLRNAGRIAQVPPDH-PKOBYXMFSA-N
MW392.60 g/mol
LogP2.44
Rot. Bonds5

About [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate

[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate (PubChem CID 173328733) has the molecular formula C19H28N2O3SSi and a molecular weight of 392.60 g/mol. Its IUPAC name is [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate
PubChem CID173328733
Molecular FormulaC19H28N2O3SSi
Molecular Weight392.60 g/mol
Exact Mass392.16
IUPAC Name[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1N(C(C)(C)C)C(=O)[C@@]1(NC(=S)Cc1ccccc1)[SiH](C)C
InChIInChI=1S/C19H28N2O3SSi/c1-13(22)24-17-19(26(5)6,16(23)21(17)18(2,3)4)20-15(25)12-14-10-8-7-9-11-14/h7-11,17,26H,12H2,1-6H3,(H,20,25)/t17-,19+/m0/s1
InChIKeyLRNAGRIAQVPPDH-PKOBYXMFSA-N
XLogP2.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-3-amino-1-tert-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate
CID 173396084
[(2S,3S)-3-[(2-bromo-2-phenylacetyl)amino]-1-butyl-3-dimethylsilyl-4-oxoazetidin-2-yl] acetate
CID 154411034
[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate
CID 19697095
N-(2-phenylethanethioyl)acetamide
CID 130016575
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
N-(1-tert-butylazetidin-3-yl)-2-phenylacetamide
CID 164918158
2-dimethylsilyl-2-methyl-3-phenylpropanoic acid
CID 150192897
4-methoxy-1-phenylpent-4-en-2-one
CID 143549548
1-phenylpropane-2-thione
CID 19915653
benzene;1-phenylpropan-2-one
CID 21430852
N-(2-methylpropanethioyl)-2-phenylacetamide
CID 134493410
2-benzyl-1,3-ditert-butylimidazolidine-4,5-dione
CID 139184480

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate (CID 173328733) is [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate is CC(=O)O[C@@H]1N(C(C)(C)C)C(=O)[C@@]1(NC(=S)Cc1ccccc1)[SiH](C)C.
What is the InChIKey of [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate?
The InChIKey is LRNAGRIAQVPPDH-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H28N2O3SSi/c1-13(22)24-17-19(26(5)6,16(23)21(17)18(2,3)4)20-15(25)12-14-10-8-7-9-11-14/h7-11,17,26H,12H2,1-6H3,(H,20,25)/t17-,19+/m0/s1.
What are the key properties of [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate?
[(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate has a molecular weight of 392.60 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-tert-butyl-3-dimethylsilyl-4-oxo-3-[(2-phenylethanethioyl)amino]azetidin-2-yl] acetate is sourced from PubChem (CID 173328733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).