1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate

C24H29N3O10S — CID 19379298

IUPAC1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C)C1C(=O)NC1C1OCCC(SCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C24H29N3O10S/c1-3-10-35-24(31)37-14(2)18-19(26-22(18)29)21-20(28)17(8-11-34-21)38-12-9-25-23(30)36-13-15-4-6-16(7-5-15)27(32)33/h3-7,14,17-19,21H,1,8-13H2,2H3,(H,25,30)(H,26,29)
InChIKeyYTQLEFGXKQTGGC-UHFFFAOYSA-N
MW551.57 g/mol
LogP2.12
Rot. Bonds12

About 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate

1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate (PubChem CID 19379298) has the molecular formula C24H29N3O10S and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate.

Molecular Properties

Compound Name1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate
PubChem CID19379298
Molecular FormulaC24H29N3O10S
Molecular Weight551.57 g/mol
Exact Mass551.16
IUPAC Name1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate
SMILESC=CCOC(=O)OC(C)C1C(=O)NC1C1OCCC(SCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C24H29N3O10S/c1-3-10-35-24(31)37-14(2)18-19(26-22(18)29)21-20(28)17(8-11-34-21)38-12-9-25-23(30)36-13-15-4-6-16(7-5-15)27(32)33/h3-7,14,17-19,21H,1,8-13H2,2H3,(H,25,30)(H,26,29)
InChIKeyYTQLEFGXKQTGGC-UHFFFAOYSA-N
XLogP2.12
TPSA172.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.57
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 57017486
S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
CID 56978604
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
(4-nitrophenyl)methyl 2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57199795
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
benzyl (5R,6S,7S)-4-diazo-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54471812
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
6-O-[(4-nitrophenyl)methyl] 11-O-prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-5,11-diazatricyclo[5.4.0.02,5]undec-6-ene-6,11-dicarboxylate
CID 57271481
1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821370
(4-nitrophenyl)methyl [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate?
The IUPAC name of 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate (CID 19379298) is 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate.
What is the SMILES notation for 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate?
The canonical SMILES for 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate is C=CCOC(=O)OC(C)C1C(=O)NC1C1OCCC(SCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate?
The InChIKey is YTQLEFGXKQTGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O10S/c1-3-10-35-24(31)37-14(2)18-19(26-22(18)29)21-20(28)17(8-11-34-21)38-12-9-25-23(30)36-13-15-4-6-16(7-5-15)27(32)33/h3-7,14,17-19,21H,1,8-13H2,2H3,(H,25,30)(H,26,29).
What are the key properties of 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate?
1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate has a molecular weight of 551.57 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate is sourced from PubChem (CID 19379298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).