[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C22H22N2O5 — CID 2593276

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C22H22N2O5/c1-4-14(3)23-19(25)12-29-22(28)15-9-10-16-17(11-15)21(27)24(20(16)26)18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyPLGQJGUFNZOVAV-CQSZACIVSA-N
MW394.43 g/mol
LogP2.87
Rot. Bonds6

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2593276) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2593276
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O
InChIInChI=1S/C22H22N2O5/c1-4-14(3)23-19(25)12-29-22(28)15-9-10-16-17(11-15)21(27)24(20(16)26)18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyPLGQJGUFNZOVAV-CQSZACIVSA-N
XLogP2.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2619857
[2-(butylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593286
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593325
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[butyl(methyl)amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8886213
2-phenylethyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 26096168

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2593276) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is CC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PLGQJGUFNZOVAV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-14(3)23-19(25)12-29-22(28)15-9-10-16-17(11-15)21(27)24(20(16)26)18-8-6-5-7-13(18)2/h5-11,14H,4,12H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).