prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate

C25H46NO6PS2Si — CID 139647294

IUPACprop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=S)SC)=P(C)(OCC)OCC
InChIInChI=1S/C25H46NO6PS2Si/c1-13-16-29-23(28)22(33(9,30-14-2)31-15-3)26-20(17(4)24(34)35-10)19(21(26)27)18(5)32-36(11,12)25(6,7)8/h13,17-20H,1,14-16H2,2-12H3/t17-,18-,19-,20-/m1/s1
InChIKeyRBALDJWBYLGYOZ-UAFMIMERSA-N
MW579.84 g/mol
LogP5.96
Rot. Bonds13

About prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate

prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate (PubChem CID 139647294) has the molecular formula C25H46NO6PS2Si and a molecular weight of 579.84 g/mol. Its IUPAC name is prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
PubChem CID139647294
Molecular FormulaC25H46NO6PS2Si
Molecular Weight579.84 g/mol
Exact Mass579.23
IUPAC Nameprop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate
SMILESC=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=S)SC)=P(C)(OCC)OCC
InChIInChI=1S/C25H46NO6PS2Si/c1-13-16-29-23(28)22(33(9,30-14-2)31-15-3)26-20(17(4)24(34)35-10)19(21(26)27)18(5)32-36(11,12)25(6,7)8/h13,17-20H,1,14-16H2,2-12H3/t17-,18-,19-,20-/m1/s1
InChIKeyRBALDJWBYLGYOZ-UAFMIMERSA-N
XLogP5.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.84
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
CID 10533073
O-prop-2-enyl (5R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139601889
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
CID 102260634
prop-2-enyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[4-(ethylcarbamoylamino)phenyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 173497361
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
CID 57094818
prop-2-enyl 3-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791650
prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[(2R)-2,3-dihydro-1-benzofuran-2-yl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 10628856
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
CID 122387179
2-[4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-(prop-2-enoxycarbonylamino)phenyl]acetic acid
CID 87924321
CID 45277917
CID 45277917
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-oxo-1-[7-[pyridin-3-yl(triethylsilyloxy)methyl]imidazo[5,1-b][1,3]thiazol-2-yl]propan-2-yl]azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 87588254

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate?
The IUPAC name of prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate (CID 139647294) is prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate?
The canonical SMILES for prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=S)SC)=P(C)(OCC)OCC.
What is the InChIKey of prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate?
The InChIKey is RBALDJWBYLGYOZ-UAFMIMERSA-N. The full InChI is InChI=1S/C25H46NO6PS2Si/c1-13-16-29-23(28)22(33(9,30-14-2)31-15-3)26-20(17(4)24(34)35-10)19(21(26)27)18(5)32-36(11,12)25(6,7)8/h13,17-20H,1,14-16H2,2-12H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate?
prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate has a molecular weight of 579.84 g/mol, XLogP of 5.96, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-methylsulfanyl-1-sulfanylidenepropan-2-yl]-4-oxoazetidin-1-yl]-2-[diethoxy(methyl)-λ5-phosphanylidene]acetate is sourced from PubChem (CID 139647294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).