(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C24H24ClN3O8S — CID 88747261

IUPAC(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccc(C)cc2)C1S(=O)Cl
InChIInChI=1S/C24H24ClN3O8S/c1-14(2)21(24(31)36-12-16-6-8-17(9-7-16)28(32)33)27-22(30)20(23(27)37(25)34)26-19(29)13-35-18-10-4-15(3)5-11-18/h4-11,20-21,23H,1,12-13H2,2-3H3,(H,26,29)
InChIKeyOBLREOKRXINXPA-UHFFFAOYSA-N
MW549.99 g/mol
LogP2.53
Rot. Bonds11

About (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 88747261) has the molecular formula C24H24ClN3O8S and a molecular weight of 549.99 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID88747261
Molecular FormulaC24H24ClN3O8S
Molecular Weight549.99 g/mol
Exact Mass549.10
IUPAC Name(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccc(C)cc2)C1S(=O)Cl
InChIInChI=1S/C24H24ClN3O8S/c1-14(2)21(24(31)36-12-16-6-8-17(9-7-16)28(32)33)27-22(30)20(23(27)37(25)34)26-19(29)13-35-18-10-4-15(3)5-11-18/h4-11,20-21,23H,1,12-13H2,2-3H3,(H,26,29)
InChIKeyOBLREOKRXINXPA-UHFFFAOYSA-N
XLogP2.53
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

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 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 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
(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 (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817423
(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-methoxyphenyl)methyl 2-[2-(2,5-dioxopyrrolidin-1-yl)sulfinyl-4-oxo-3-(propanoylamino)azetidin-1-yl]-3-methylbut-3-enoate
CID 21314448
(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 20512650
(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 149253406
(4-nitrophenyl)methyl 3-(chloromethyl)-2-[2-chloro-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]but-3-enoate
CID 70480307
(4-nitrophenyl)methyl (Z)-3-hydroxy-2-[2-(methoxymethylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70547191

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 88747261) is (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccc(C)cc2)C1S(=O)Cl.
What is the InChIKey of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is OBLREOKRXINXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O8S/c1-14(2)21(24(31)36-12-16-6-8-17(9-7-16)28(32)33)27-22(30)20(23(27)37(25)34)26-19(29)13-35-18-10-4-15(3)5-11-18/h4-11,20-21,23H,1,12-13H2,2-3H3,(H,26,29).
What are the key properties of (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
(4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 549.99 g/mol, XLogP of 2.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[2-chlorosulfinyl-3-[[2-(4-methylphenoxy)acetyl]amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 88747261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).