(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate

C26H25BrN2O8S — CID 20534658

IUPAC(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
SMILESCOc1ccc(COC(=O)C(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2OC(C)=O)C(C)(C)SBr)cc1
InChIInChI=1S/C26H25BrN2O8S/c1-14(30)37-24-19(28-21(31)17-7-5-6-8-18(17)22(28)32)23(33)29(24)20(26(2,3)38-27)25(34)36-13-15-9-11-16(35-4)12-10-15/h5-12,19-20,24H,13H2,1-4H3
InChIKeyHGQXXOAWMCBAHX-UHFFFAOYSA-N
MW605.46 g/mol
LogP3.32
Rot. Bonds9

About (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate

(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate (PubChem CID 20534658) has the molecular formula C26H25BrN2O8S and a molecular weight of 605.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
PubChem CID20534658
Molecular FormulaC26H25BrN2O8S
Molecular Weight605.46 g/mol
Exact Mass604.05
IUPAC Name(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
SMILESCOc1ccc(COC(=O)C(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2OC(C)=O)C(C)(C)SBr)cc1
InChIInChI=1S/C26H25BrN2O8S/c1-14(30)37-24-19(28-21(31)17-7-5-6-8-18(17)22(28)32)23(33)29(24)20(26(2,3)38-27)25(34)36-13-15-9-11-16(35-4)12-10-15/h5-12,19-20,24H,13H2,1-4H3
InChIKeyHGQXXOAWMCBAHX-UHFFFAOYSA-N
XLogP3.32
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
CID 20534619
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-ethenyl-4-oxoazetidin-2-yl] acetate
CID 57078408
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
[(2R,3R)-1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl] acetate
CID 70409868
[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14524054
methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
CID 134852555
(4-methoxyphenyl)methyl silylformate
CID 123289214

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate (CID 20534658) is (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate is COc1ccc(COC(=O)C(N2C(=O)C(N3C(=O)c4ccccc4C3=O)C2OC(C)=O)C(C)(C)SBr)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
The InChIKey is HGQXXOAWMCBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O8S/c1-14(30)37-24-19(28-21(31)17-7-5-6-8-18(17)22(28)32)23(33)29(24)20(26(2,3)38-27)25(34)36-13-15-9-11-16(35-4)12-10-15/h5-12,19-20,24H,13H2,1-4H3.
What are the key properties of (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate?
(4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate has a molecular weight of 605.46 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-acetyloxy-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate is sourced from PubChem (CID 20534658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).