[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C18H22N2O5 — CID 22748024

IUPAC[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-4-9-19-14(21)10-25-18(24)15(11(2)3)20-16(22)12-7-5-6-8-13(12)17(20)23/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyJBNUXHLQZFMULE-OAHLLOKOSA-N
MW346.38 g/mol
LogP1.38
Rot. Bonds7

About [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748024) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748024
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCCCNC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-4-9-19-14(21)10-25-18(24)15(11(2)3)20-16(22)12-7-5-6-8-13(12)17(20)23/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyJBNUXHLQZFMULE-OAHLLOKOSA-N
XLogP1.38
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305816
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 16591598
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597116
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55926112
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748024) is [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CCCNC(=O)COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is JBNUXHLQZFMULE-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-9-19-14(21)10-25-18(24)15(11(2)3)20-16(22)12-7-5-6-8-13(12)17(20)23/h5-8,11,15H,4,9-10H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 346.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).