(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one

C21H32N2O4SSi — CID 173315029

IUPAC(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)Cc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C21H32N2O4SSi/c1-13(17(28)11-14-7-9-15(10-8-14)23(25)26)19-18(20(24)22-19)16(21(2,3)4)12-27-29(5)6/h7-10,13,16,18-19,29H,11-12H2,1-6H3,(H,22,24)/t13-,16+,18-,19+/m0/s1
InChIKeyOEZMLWGJDSHTOK-KRDRHDLTSA-N
MW436.65 g/mol
LogP3.92
Rot. Bonds9

About (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one

(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one (PubChem CID 173315029) has the molecular formula C21H32N2O4SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
PubChem CID173315029
Molecular FormulaC21H32N2O4SSi
Molecular Weight436.65 g/mol
Exact Mass436.19
IUPAC Name(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESC[C@@H](C(=S)Cc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C21H32N2O4SSi/c1-13(17(28)11-14-7-9-15(10-8-14)23(25)26)19-18(20(24)22-19)16(21(2,3)4)12-27-29(5)6/h7-10,13,16,18-19,29H,11-12H2,1-6H3,(H,22,24)/t13-,16+,18-,19+/m0/s1
InChIKeyOEZMLWGJDSHTOK-KRDRHDLTSA-N
XLogP3.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate
CID 173315249
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl 4-[3-(1-azidoethyl)-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 155099635
(4-nitrophenyl)methyl [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943
(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
(4-nitrophenyl)methyl 2-diazo-4-[(2R,3R)-3-[(1R)-1-(methoxycarbonylamino)ethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 155099517
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821370

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one (CID 173315029) is (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one is C[C@@H](C(=S)Cc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The InChIKey is OEZMLWGJDSHTOK-KRDRHDLTSA-N. The full InChI is InChI=1S/C21H32N2O4SSi/c1-13(17(28)11-14-7-9-15(10-8-14)23(25)26)19-18(20(24)22-19)16(21(2,3)4)12-27-29(5)6/h7-10,13,16,18-19,29H,11-12H2,1-6H3,(H,22,24)/t13-,16+,18-,19+/m0/s1.
What are the key properties of (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one has a molecular weight of 436.65 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one is sourced from PubChem (CID 173315029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).