(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate

C27H28N2O8S2 — CID 88661581

IUPAC(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
SMILESC=CCS(=O)C1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccccc1)SC(=O)C(C)(C)C
InChIInChI=1S/C27H28N2O8S2/c1-5-15-39(35)22-16-21(30)28(22)23(24(31)36-17-18-11-13-19(14-12-18)29(33)34)25(38-26(32)27(2,3)4)37-20-9-7-6-8-10-20/h5-14,22H,1,15-17H2,2-4H3
InChIKeyCJWBJMRARLXVTG-UHFFFAOYSA-N
MW572.66 g/mol
LogP4.69
Rot. Bonds11

About (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate

(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate (PubChem CID 88661581) has the molecular formula C27H28N2O8S2 and a molecular weight of 572.66 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
PubChem CID88661581
Molecular FormulaC27H28N2O8S2
Molecular Weight572.66 g/mol
Exact Mass572.13
IUPAC Name(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate
SMILESC=CCS(=O)C1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccccc1)SC(=O)C(C)(C)C
InChIInChI=1S/C27H28N2O8S2/c1-5-15-39(35)22-16-21(30)28(22)23(24(31)36-17-18-11-13-19(14-12-18)29(33)34)25(38-26(32)27(2,3)4)37-20-9-7-6-8-10-20/h5-14,22H,1,15-17H2,2-4H3
InChIKeyCJWBJMRARLXVTG-UHFFFAOYSA-N
XLogP4.69
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(4-nitrophenyl)methyl 2-[(2S,3S)-2-chloro-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-[4-(cyanomethyl)phenoxy]-3-(2,2-dimethylpropanoylsulfanyl)prop-2-enoate
CID 54454737
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-[(2R,3S)-2-ethylsulfanyl-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-1-yl]-3-(3-fluorophenoxy)prop-2-enoate
CID 88641826
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88798127
(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
CID 54721364
(2R,3S)-1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-2-en-2-yl]-4-oxo-3-[(2-phenylacetyl)amino]azetidine-2-sulfinic acid
CID 14193462
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191
(4-nitrophenyl)methyl 2-(2-tert-butylsulfanyl-4-oxoazetidin-1-yl)acetate
CID 14460289
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate (CID 88661581) is (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate is C=CCS(=O)C1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=C(Oc1ccccc1)SC(=O)C(C)(C)C.
What is the InChIKey of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate?
The InChIKey is CJWBJMRARLXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O8S2/c1-5-15-39(35)22-16-21(30)28(22)23(24(31)36-17-18-11-13-19(14-12-18)29(33)34)25(38-26(32)27(2,3)4)37-20-9-7-6-8-10-20/h5-14,22H,1,15-17H2,2-4H3.
What are the key properties of (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate?
(4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate has a molecular weight of 572.66 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-(2,2-dimethylpropanoylsulfanyl)-2-(2-oxo-4-prop-2-enylsulfinylazetidin-1-yl)-3-phenoxyprop-2-enoate is sourced from PubChem (CID 88661581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).