(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one

C20H32N2O2SSi — CID 57291982

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESCc1ccnc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2SSi/c1-12-9-10-21-15(11-12)18(25)13(2)17-16(19(23)22-17)14(3)24-26(7,8)20(4,5)6/h9-11,13-14,16-17H,1-8H3,(H,22,23)/t13-,14-,16-,17-/m1/s1
InChIKeyBXMNXQDDPFDQHT-MUIFIZLQSA-N
MW392.64 g/mol
LogP4.27
Rot. Bonds6

About (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one (PubChem CID 57291982) has the molecular formula C20H32N2O2SSi and a molecular weight of 392.64 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
PubChem CID57291982
Molecular FormulaC20H32N2O2SSi
Molecular Weight392.64 g/mol
Exact Mass392.20
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one
SMILESCc1ccnc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H32N2O2SSi/c1-12-9-10-21-15(11-12)18(25)13(2)17-16(19(23)22-17)14(3)24-26(7,8)20(4,5)6/h9-11,13-14,16-17H,1-8H3,(H,22,23)/t13-,14-,16-,17-/m1/s1
InChIKeyBXMNXQDDPFDQHT-MUIFIZLQSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]azetidin-2-one
CID 11111393
(2R)-2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-N-(4-methylphenyl)sulfonyl-N-propan-2-ylpropanamide
CID 139889898
ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
CID 102519854
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpent-1-yn-3-yl)azetidin-2-one
CID 101437016
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(1,2-oxazol-3-yl)propan-2-yl]azetidin-2-one
CID 142637293
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 139653571
2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
CID 139631668
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 57099035
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 87677596

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one (CID 57291982) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one is Cc1ccnc(C(=S)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
The InChIKey is BXMNXQDDPFDQHT-MUIFIZLQSA-N. The full InChI is InChI=1S/C20H32N2O2SSi/c1-12-9-10-21-15(11-12)18(25)13(2)17-16(19(23)22-17)14(3)24-26(7,8)20(4,5)6/h9-11,13-14,16-17H,1-8H3,(H,22,23)/t13-,14-,16-,17-/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one has a molecular weight of 392.64 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4-methyl-2-pyridinyl)-1-sulfanylidenepropan-2-yl]azetidin-2-one is sourced from PubChem (CID 57291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).