[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C22H21N3O7 — CID 118393729

IUPAC[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@@H]2CN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C22H21N3O7/c1-31-13-8-7-12(17(9-13)32-2)10-24-16(18(21(24)28)23-22(29)30)11-25-19(26)14-5-3-4-6-15(14)20(25)27/h3-9,16,18,23H,10-11H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyAAQIABMWISNSIE-WMZOPIPTSA-N
MW439.42 g/mol
LogP1.35
Rot. Bonds7

About [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118393729) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID118393729
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESCOc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@@H]2CN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C22H21N3O7/c1-31-13-8-7-12(17(9-13)32-2)10-24-16(18(21(24)28)23-22(29)30)11-25-19(26)14-5-3-4-6-15(14)20(25)27/h3-9,16,18,23H,10-11H2,1-2H3,(H,29,30)/t16-,18-/m0/s1
InChIKeyAAQIABMWISNSIE-WMZOPIPTSA-N
XLogP1.35
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118379364
benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
benzyl N-[(2S,3R)-2-(benzamidomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54224126
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[4-(hydroxymethyl)triazol-2-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 140689346
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carbaldehyde
CID 14110350
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[[(5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411325

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118393729) is [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](NC(=O)O)[C@@H]2CN2C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is AAQIABMWISNSIE-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-31-13-8-7-12(17(9-13)32-2)10-24-16(18(21(24)28)23-22(29)30)11-25-19(26)14-5-3-4-6-15(14)20(25)27/h3-9,16,18,23H,10-11H2,1-2H3,(H,29,30)/t16-,18-/m0/s1.
What are the key properties of [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 439.42 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118393729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).