[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

C20H26N2O6 — CID 2639445

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H26N2O6/c1-4-6-13(2)21-17(23)12-28-20(26)14-7-8-15-16(11-14)19(25)22(18(15)24)9-5-10-27-3/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyKCWKIYZXFDEHJE-CYBMUJFWSA-N
MW390.44 g/mol
LogP1.78
Rot. Bonds10

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2639445) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2639445
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O
InChIInChI=1S/C20H26N2O6/c1-4-6-13(2)21-17(23)12-28-20(26)14-7-8-15-16(11-14)19(25)22(18(15)24)9-5-10-27-3/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyKCWKIYZXFDEHJE-CYBMUJFWSA-N
XLogP1.78
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2639444
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 18085634
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55355976
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 55309184
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738458
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470488
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9470489
(4-carbamoylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 26962004
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2642625
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970777

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate (CID 2639445) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KCWKIYZXFDEHJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-6-13(2)21-17(23)12-28-20(26)14-7-8-15-16(11-14)19(25)22(18(15)24)9-5-10-27-3/h7-8,11,13H,4-6,9-10,12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2639445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).