[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

C24H30N2O6 — CID 2338971

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCCOc1ccccc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H30N2O6/c1-4-31-20-12-8-7-11-18(20)25-21(27)14-32-24(30)19(13-15(2)3)26-22(28)16-9-5-6-10-17(16)23(26)29/h5-8,11-12,15-17,19H,4,9-10,13-14H2,1-3H3,(H,25,27)/t16-,17+,19-/m0/s1
InChIKeyBDXWZQDDAWXFHA-SCTDSRPQSA-N
MW442.51 g/mol
LogP2.93
Rot. Bonds9

About [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (PubChem CID 2338971) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
PubChem CID2338971
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCCOc1ccccc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C24H30N2O6/c1-4-31-20-12-8-7-11-18(20)25-21(27)14-32-24(30)19(13-15(2)3)26-22(28)16-9-5-6-10-17(16)23(26)29/h5-8,11-12,15-17,19H,4,9-10,13-14H2,1-3H3,(H,25,27)/t16-,17+,19-/m0/s1
InChIKeyBDXWZQDDAWXFHA-SCTDSRPQSA-N
XLogP2.93
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98329510
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24565260
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3976161
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3556842
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965721
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 98273955
methyl 2-[[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 42969892
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 42965737
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572260
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxy-3-fluorophenyl)-4-methylpentanamide
CID 55916647
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-ethoxy-3-methoxyphenyl)-4-methylpentanamide
CID 129420072

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (CID 2338971) is [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is CCOc1ccccc1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The InChIKey is BDXWZQDDAWXFHA-SCTDSRPQSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-4-31-20-12-8-7-11-18(20)25-21(27)14-32-24(30)19(13-15(2)3)26-22(28)16-9-5-6-10-17(16)23(26)29/h5-8,11-12,15-17,19H,4,9-10,13-14H2,1-3H3,(H,25,27)/t16-,17+,19-/m0/s1.
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate has a molecular weight of 442.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 2338971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).