(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate

C21H27N5O6S — CID 14460323

IUPAC(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)SC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C21H27N5O6S/c1-20(2,3)33-16-10-15(27)25(16)17(18(28)21(4,5)12-23-24-22)19(29)32-11-13-6-8-14(9-7-13)26(30)31/h6-9,16-17H,10-12H2,1-5H3
InChIKeyCTJZEJGWJVZHKT-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.00
Rot. Bonds10

About (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate

(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate (PubChem CID 14460323) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
PubChem CID14460323
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Name(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate
SMILESCC(C)(C)SC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(C)(C)CN=[N+]=[N-]
InChIInChI=1S/C21H27N5O6S/c1-20(2,3)33-16-10-15(27)25(16)17(18(28)21(4,5)12-23-24-22)19(29)32-11-13-6-8-14(9-7-13)26(30)31/h6-9,16-17H,10-12H2,1-5H3
InChIKeyCTJZEJGWJVZHKT-UHFFFAOYSA-N
XLogP4.00
TPSA155.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl 2-chloro-2-[(2R)-2-hexanoylsulfanyl-4-oxoazetidin-1-yl]acetate
CID 88697364
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88696967
(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 54149905

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate (CID 14460323) is (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate is CC(C)(C)SC1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)C(C)(C)CN=[N+]=[N-].
What is the InChIKey of (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate?
The InChIKey is CTJZEJGWJVZHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-20(2,3)33-16-10-15(27)25(16)17(18(28)21(4,5)12-23-24-22)19(29)32-11-13-6-8-14(9-7-13)26(30)31/h6-9,16-17H,10-12H2,1-5H3.
What are the key properties of (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate?
(4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate has a molecular weight of 477.54 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 5-azido-2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)-4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 14460323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).