[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C18H20N2O7 — CID 7533950

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCOC(=O)NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O7/c1-4-26-18(25)19-13(21)9-27-17(24)14(10(2)3)20-15(22)11-7-5-6-8-12(11)16(20)23/h5-8,10,14H,4,9H2,1-3H3,(H,19,21,25)/t14-/m0/s1
InChIKeyCZOBWNHUXDPRGQ-AWEZNQCLSA-N
MW376.37 g/mol
LogP1.12
Rot. Bonds6

About [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 7533950) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID7533950
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCOC(=O)NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H20N2O7/c1-4-26-18(25)19-13(21)9-27-17(24)14(10(2)3)20-15(22)11-7-5-6-8-12(11)16(20)23/h5-8,10,14H,4,9H2,1-3H3,(H,19,21,25)/t14-/m0/s1
InChIKeyCZOBWNHUXDPRGQ-AWEZNQCLSA-N
XLogP1.12
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.12
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

[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919981
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55926112
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305828
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4842648
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 7533950) is [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CCOC(=O)NC(=O)COC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is CZOBWNHUXDPRGQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-4-26-18(25)19-13(21)9-27-17(24)14(10(2)3)20-15(22)11-7-5-6-8-12(11)16(20)23/h5-8,10,14H,4,9H2,1-3H3,(H,19,21,25)/t14-/m0/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 376.37 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 7533950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).