(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate

C23H32N2O7S3Si — CID 13476338

IUPAC(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
SMILESCCSC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H32N2O7S3Si/c1-8-34-22(33)35-20-17(14(2)32-36(6,7)23(3,4)5)18(26)24(20)19(27)21(28)31-13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17,20H,8,13H2,1-7H3/t14-,17+,20-/m1/s1
InChIKeyJQFCJXYLCMSOJV-CFLQYTFWSA-N
MW572.80 g/mol
LogP5.13
Rot. Bonds8

About (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate

(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate (PubChem CID 13476338) has the molecular formula C23H32N2O7S3Si and a molecular weight of 572.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
PubChem CID13476338
Molecular FormulaC23H32N2O7S3Si
Molecular Weight572.80 g/mol
Exact Mass572.11
IUPAC Name(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
SMILESCCSC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H32N2O7S3Si/c1-8-34-22(33)35-20-17(14(2)32-36(6,7)23(3,4)5)18(26)24(20)19(27)21(28)31-13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17,20H,8,13H2,1-7H3/t14-,17+,20-/m1/s1
InChIKeyJQFCJXYLCMSOJV-CFLQYTFWSA-N
XLogP5.13
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.80
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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)methyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88649506
(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)ethanethioyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88750428
(2,3,4,5,6-pentafluorophenyl) 4-[3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxoazetidin-2-yl]sulfanylcarbonylsulfanyloxybenzoate
CID 88652700
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 57282690
(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88734601
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzenesulfinyl)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10698543
O-ethyl [(2R,3S)-1-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfanylmethanethioate
CID 102260634
(4-nitrophenyl)methyl 2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethylsulfanyl]-2-oxoethyl]-4-oxoazetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
CID 88721384
2-trimethylsilylethyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-(pyridine-4-carbonylsulfanyl)azetidin-1-yl]-2-oxoacetate
CID 10951633
2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(furan-2-carbonylsulfanyl)-4-oxoazetidin-1-yl]-2-oxoacetate
CID 10885914

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate (CID 13476338) is (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate is CCSC(=S)S[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate?
The InChIKey is JQFCJXYLCMSOJV-CFLQYTFWSA-N. The full InChI is InChI=1S/C23H32N2O7S3Si/c1-8-34-22(33)35-20-17(14(2)32-36(6,7)23(3,4)5)18(26)24(20)19(27)21(28)31-13-15-9-11-16(12-10-15)25(29)30/h9-12,14,17,20H,8,13H2,1-7H3/t14-,17+,20-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate?
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate has a molecular weight of 572.80 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 13476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).