1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid

C23H23N3O9S — CID 13071358

IUPAC1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O
InChIInChI=1S/C23H23N3O9S/c1-14(2)20(23(29)35-12-15-8-10-16(11-9-15)26(30)31)25-21(28)19(22(25)36(32)33)24-18(27)13-34-17-6-4-3-5-7-17/h3-11,19-20,22H,1,12-13H2,2H3,(H,24,27)(H,32,33)
InChIKeyLXKZQNQBTPSVDI-UHFFFAOYSA-N
MW517.52 g/mol
LogP1.54
Rot. Bonds11

About 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid

1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid (PubChem CID 13071358) has the molecular formula C23H23N3O9S and a molecular weight of 517.52 g/mol. Its IUPAC name is 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid.

Molecular Properties

Compound Name1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
PubChem CID13071358
Molecular FormulaC23H23N3O9S
Molecular Weight517.52 g/mol
Exact Mass517.12
IUPAC Name1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O
InChIInChI=1S/C23H23N3O9S/c1-14(2)20(23(29)35-12-15-8-10-16(11-9-15)26(30)31)25-21(28)19(22(25)36(32)33)24-18(27)13-34-17-6-4-3-5-7-17/h3-11,19-20,22H,1,12-13H2,2H3,(H,24,27)(H,32,33)
InChIKeyLXKZQNQBTPSVDI-UHFFFAOYSA-N
XLogP1.54
TPSA165.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88747261
(4-nitrophenyl)methyl 2-[(2R,3R)-2-benzylsulfinamoyl-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 67593930
(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 151725407
(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
CID 70598736
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[(2-cyclohexa-1,4-dien-1-ylacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 88791526
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
(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 2-[2-(3-ethoxy-3-oxopropyl)sulfanyl-4-oxo-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]azetidin-1-yl]-3-methylbut-3-enoate
CID 149253390
(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 (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(4-nitrophenyl)methyl (6S,7R)-3-(1-acetyloxyethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54501144
(4-nitrophenyl)methyl 2-hydroxy-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-sulfanylazetidin-1-yl]acetate
CID 87889537

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The IUPAC name of 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid (CID 13071358) is 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid.
What is the SMILES notation for 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The canonical SMILES for 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1S(=O)O.
What is the InChIKey of 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
The InChIKey is LXKZQNQBTPSVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O9S/c1-14(2)20(23(29)35-12-15-8-10-16(11-9-15)26(30)31)25-21(28)19(22(25)36(32)33)24-18(27)13-34-17-6-4-3-5-7-17/h3-11,19-20,22H,1,12-13H2,2H3,(H,24,27)(H,32,33).
What are the key properties of 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid?
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid has a molecular weight of 517.52 g/mol, XLogP of 1.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid is sourced from PubChem (CID 13071358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).