1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid

C23H22N4O11S — CID 173427537

IUPAC1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid
SMILESCC(=CC(=O)OCc1ccc([N+](=O)[O-])cc1)CN1C(=O)C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1S(=O)O
InChIInChI=1S/C23H22N4O11S/c1-14(10-19(28)37-12-15-2-6-17(7-3-15)26(31)32)11-25-21(29)20(22(25)39(35)36)24-23(30)38-13-16-4-8-18(9-5-16)27(33)34/h2-10,20,22H,11-13H2,1H3,(H,24,30)(H,35,36)
InChIKeyNZDCZKLVNVSIHC-UHFFFAOYSA-N
MW562.51 g/mol
LogP2.18
Rot. Bonds11

About 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid

1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid (PubChem CID 173427537) has the molecular formula C23H22N4O11S and a molecular weight of 562.51 g/mol. Its IUPAC name is 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid.

Molecular Properties

Compound Name1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid
PubChem CID173427537
Molecular FormulaC23H22N4O11S
Molecular Weight562.51 g/mol
Exact Mass562.10
IUPAC Name1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid
SMILESCC(=CC(=O)OCc1ccc([N+](=O)[O-])cc1)CN1C(=O)C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1S(=O)O
InChIInChI=1S/C23H22N4O11S/c1-14(10-19(28)37-12-15-2-6-17(7-3-15)26(31)32)11-25-21(29)20(22(25)39(35)36)24-23(30)38-13-16-4-8-18(9-5-16)27(33)34/h2-10,20,22H,11-13H2,1H3,(H,24,30)(H,35,36)
InChIKeyNZDCZKLVNVSIHC-UHFFFAOYSA-N
XLogP2.18
TPSA208.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(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 N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
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
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
(4-nitrophenyl)methyl 2-[(2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]oxyacetate
CID 13489005
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 70634807
(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 N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
2,2,2-trichloroethyl (6R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methoxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70634580
(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 N-(2-methylpropyl)carbamate
CID 22367016

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid?
The IUPAC name of 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid (CID 173427537) is 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid.
What is the SMILES notation for 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid?
The canonical SMILES for 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid is CC(=CC(=O)OCc1ccc([N+](=O)[O-])cc1)CN1C(=O)C(NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1S(=O)O.
What is the InChIKey of 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid?
The InChIKey is NZDCZKLVNVSIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O11S/c1-14(10-19(28)37-12-15-2-6-17(7-3-15)26(31)32)11-25-21(29)20(22(25)39(35)36)24-23(30)38-13-16-4-8-18(9-5-16)27(33)34/h2-10,20,22H,11-13H2,1H3,(H,24,30)(H,35,36).
What are the key properties of 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid?
1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid has a molecular weight of 562.51 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(4-nitrophenyl)methoxy]-4-oxobut-2-enyl]-3-[(4-nitrophenyl)methoxycarbonylamino]-4-oxoazetidine-2-sulfinic acid is sourced from PubChem (CID 173427537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).