[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C17H18N2O7S — CID 3525656

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O7S/c20-14(18-11-6-8-27(24,25)10-11)9-26-15(21)5-7-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-4,11H,5-10H2,(H,18,20)
InChIKeyDVGXAAGRFBOEBV-UHFFFAOYSA-N
MW394.41 g/mol
LogP-0.48
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3525656) has the molecular formula C17H18N2O7S and a molecular weight of 394.41 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3525656
Molecular FormulaC17H18N2O7S
Molecular Weight394.41 g/mol
Exact Mass394.08
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C17H18N2O7S/c20-14(18-11-6-8-27(24,25)10-11)9-26-15(21)5-7-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-4,11H,5-10H2,(H,18,20)
InChIKeyDVGXAAGRFBOEBV-UHFFFAOYSA-N
XLogP-0.48
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(phenylcarbonyl)amino]tetrahydrothiophen-3-yl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 4563378
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 3503929
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 4869701
Acetic acid, (1,3-dioxo-1,3-dihydroisoindol-2-yl)-, 4-methoxycarbonylaminotetrahydrothiophen-3-yl ester
CID 3239854
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid cyclohexylcarbamoylmethyl ester
CID 1090073
[2-[(1,1-Dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2998867
4-[(methoxycarbonyl)amino]tetrahydrothien-3-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3237767
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid cyclopentylcarbamoylmethyl ester
CID 3448581
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2999438
(2R,4S)-2-[(1R)-1-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 3246077
[2-[(1,1-Dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 3539654
2-(1,3-dioxoisoindol-2-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3907059

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 3525656) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(COC(=O)CCN1C(=O)c2ccccc2C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DVGXAAGRFBOEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7S/c20-14(18-11-6-8-27(24,25)10-11)9-26-15(21)5-7-19-16(22)12-3-1-2-4-13(12)17(19)23/h1-4,11H,5-10H2,(H,18,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 394.41 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3525656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).