(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

C24H34N6O8S2Si — CID 88734601

IUPAC(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
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1SC(=O)CSc1nnnn1C
InChIInChI=1S/C24H34N6O8S2Si/c1-14(38-41(6,7)24(2,3)4)18-19(32)29(21(18)40-17(31)13-39-23-25-26-27-28(23)5)20(33)22(34)37-12-15-8-10-16(11-9-15)30(35)36/h8-11,14,18,20-21,33H,12-13H2,1-7H3/t14-,18+,20?,21+/m0/s1
InChIKeyLMRHTIMEKKMREC-LSMJVOJFSA-N
MW626.79 g/mol
LogP2.73
Rot. Bonds12

About (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

(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 (PubChem CID 88734601) has the molecular formula C24H34N6O8S2Si and a molecular weight of 626.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88734601
Molecular FormulaC24H34N6O8S2Si
Molecular Weight626.79 g/mol
Exact Mass626.16
IUPAC Name(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
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1SC(=O)CSc1nnnn1C
InChIInChI=1S/C24H34N6O8S2Si/c1-14(38-41(6,7)24(2,3)4)18-19(32)29(21(18)40-17(31)13-39-23-25-26-27-28(23)5)20(33)22(34)37-12-15-8-10-16(11-9-15)30(35)36/h8-11,14,18,20-21,33H,12-13H2,1-7H3/t14-,18+,20?,21+/m0/s1
InChIKeyLMRHTIMEKKMREC-LSMJVOJFSA-N
XLogP2.73
TPSA179.88 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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': 'thioester', '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
2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88677293
[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
CID 88736979
(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
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
(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
(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 (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
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 (5R,6S)-3-[2-(5-methyltetrazol-1-yl)ethylsulfanyl]-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56628369
(4-nitrophenyl)methyl (5R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-[(2-oxo-1,3-dithiolan-4-yl)methylsulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57323430

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N(C(O)C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1SC(=O)CSc1nnnn1C.
What is the InChIKey of (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?
The InChIKey is LMRHTIMEKKMREC-LSMJVOJFSA-N. The full InChI is InChI=1S/C24H34N6O8S2Si/c1-14(38-41(6,7)24(2,3)4)18-19(32)29(21(18)40-17(31)13-39-23-25-26-27-28(23)5)20(33)22(34)37-12-15-8-10-16(11-9-15)30(35)36/h8-11,14,18,20-21,33H,12-13H2,1-7H3/t14-,18+,20?,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 626.79 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88734601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).