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

C22H22N2O5 — CID 51424214

IUPAC[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)N(C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-14(2)19(24-20(26)16-11-7-8-12-17(16)21(24)27)22(28)29-13-18(25)23(3)15-9-5-4-6-10-15/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1
InChIKeyHAQZJRVMJLZKLR-IBGZPJMESA-N
MW394.43 g/mol
LogP2.51
Rot. Bonds6

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

[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 51424214) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID51424214
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)N(C)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O5/c1-14(2)19(24-20(26)16-11-7-8-12-17(16)21(24)27)22(28)29-13-18(25)23(3)15-9-5-4-6-10-15/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1
InChIKeyHAQZJRVMJLZKLR-IBGZPJMESA-N
XLogP2.51
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55305828
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22747985
[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
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
[2-(4-tert-butylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748005
[2-oxo-2-(N-prop-2-enylanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569937
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597192
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533867
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000

Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 51424214) is [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)N(C)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is HAQZJRVMJLZKLR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(2)19(24-20(26)16-11-7-8-12-17(16)21(24)27)22(28)29-13-18(25)23(3)15-9-5-4-6-10-15/h4-12,14,19H,13H2,1-3H3/t19-/m0/s1.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 394.43 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 51424214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).