S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate

C17H18N2O9S — CID 56978604

IUPACS-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
SMILESCC(O)C(=O)C(=O)S[C@@H]1NC(=O)[C@@H]1C(C)OC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O9S/c1-8(20)13(21)16(23)29-15-12(14(22)18-15)9(2)28-17(24)27-7-10-3-5-11(6-4-10)19(25)26/h3-6,8-9,12,15,20H,7H2,1-2H3,(H,18,22)/t8?,9?,12-,15-/m0/s1
InChIKeyNXSRFQFOCSSROS-BJQCUBDTSA-N
MW426.40 g/mol
LogP0.92
Rot. Bonds8

About S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate

S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate (PubChem CID 56978604) has the molecular formula C17H18N2O9S and a molecular weight of 426.40 g/mol. Its IUPAC name is S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate.

Molecular Properties

Compound NameS-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
PubChem CID56978604
Molecular FormulaC17H18N2O9S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC NameS-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
SMILESCC(O)C(=O)C(=O)S[C@@H]1NC(=O)[C@@H]1C(C)OC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O9S/c1-8(20)13(21)16(23)29-15-12(14(22)18-15)9(2)28-17(24)27-7-10-3-5-11(6-4-10)19(25)26/h3-6,8-9,12,15,20H,7H2,1-2H3,(H,18,22)/t8?,9?,12-,15-/m0/s1
InChIKeyNXSRFQFOCSSROS-BJQCUBDTSA-N
XLogP0.92
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 70552714
(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 [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 3-[[(2R,3S)-1-(3-methylbutan-2-yl)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl]methyl]but-3-enoate
CID 88725088
(4-nitrophenyl)methyl (5S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 88729057

Frequently Asked Questions

What is the IUPAC name of S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate?
The IUPAC name of S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate (CID 56978604) is S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate.
What is the SMILES notation for S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate?
The canonical SMILES for S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate is CC(O)C(=O)C(=O)S[C@@H]1NC(=O)[C@@H]1C(C)OC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate?
The InChIKey is NXSRFQFOCSSROS-BJQCUBDTSA-N. The full InChI is InChI=1S/C17H18N2O9S/c1-8(20)13(21)16(23)29-15-12(14(22)18-15)9(2)28-17(24)27-7-10-3-5-11(6-4-10)19(25)26/h3-6,8-9,12,15,20H,7H2,1-2H3,(H,18,22)/t8?,9?,12-,15-/m0/s1.
What are the key properties of S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate?
S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate has a molecular weight of 426.40 g/mol, XLogP of 0.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate is sourced from PubChem (CID 56978604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).