methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate

C17H16Cl2N2O5S — CID 134872230

IUPACmethyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
SMILESCOC(=O)[C@H](N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl)C(C)(C)SCl
InChIInChI=1S/C17H16Cl2N2O5S/c1-17(2,27-19)11(16(25)26-3)21-12(18)10(15(21)24)20-13(22)8-6-4-5-7-9(8)14(20)23/h4-7,10-12H,1-3H3/t10-,11-,12?/m0/s1
InChIKeyPABFVLJUXONABT-NDQFZYFBSA-N
MW431.30 g/mol
LogP2.27
Rot. Bonds5

About methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate

methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate (PubChem CID 134872230) has the molecular formula C17H16Cl2N2O5S and a molecular weight of 431.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
PubChem CID134872230
Molecular FormulaC17H16Cl2N2O5S
Molecular Weight431.30 g/mol
Exact Mass430.02
IUPAC Namemethyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
SMILESCOC(=O)[C@H](N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl)C(C)(C)SCl
InChIInChI=1S/C17H16Cl2N2O5S/c1-17(2,27-19)11(16(25)26-3)21-12(18)10(15(21)24)20-13(22)8-6-4-5-7-9(8)14(20)23/h4-7,10-12H,1-3H3/t10-,11-,12?/m0/s1
InChIKeyPABFVLJUXONABT-NDQFZYFBSA-N
XLogP2.27
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
CID 46861759
(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]-2-phenylacetic acid
CID 46887756
(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoic acid
CID 46887810
benzyl 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetate
CID 46887811
2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
CID 46887812
2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887813
2-[(2S,3R)-2-chloro-1-[(4S)-5,5-dimethyl-3-oxo-2-propan-2-yl-1,2-thiazolidin-4-yl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887862
[3-(1,3-Dioxoisoindol-2-yl)-4-methoxy-4-oxobutyl]-dimethylsulfanium
CID 4452317
methyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12959515
Methyl 2-(1,3-dioxoisoindolin-2-yl)-4-methyl-pentanoate
CID 14826203
Methyl 2-(1,3-dioxoisoindol-2-yl)butanoate
CID 50739478
2-[3-(1,3-Dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57010308

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate (CID 134872230) is methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate is COC(=O)[C@H](N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl)C(C)(C)SCl.
What is the InChIKey of methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate?
The InChIKey is PABFVLJUXONABT-NDQFZYFBSA-N. The full InChI is InChI=1S/C17H16Cl2N2O5S/c1-17(2,27-19)11(16(25)26-3)21-12(18)10(15(21)24)20-13(22)8-6-4-5-7-9(8)14(20)23/h4-7,10-12H,1-3H3/t10-,11-,12?/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate?
methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate has a molecular weight of 431.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate is sourced from PubChem (CID 134872230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).