[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H18N2O6 — CID 2590106

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(N)=O)cc3C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-3-27-14-7-5-13(6-8-14)22-18(24)15-9-4-12(10-16(15)19(22)25)20(26)28-11(2)17(21)23/h4-11H,3H2,1-2H3,(H2,21,23)/t11-/m0/s1
InChIKeyRXURTCQUSSNVAT-NSHDSACASA-N
MW382.37 g/mol
LogP1.92
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2590106) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2590106
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(N)=O)cc3C2=O)cc1
InChIInChI=1S/C20H18N2O6/c1-3-27-14-7-5-13(6-8-14)22-18(24)15-9-4-12(10-16(15)19(22)25)20(26)28-11(2)17(21)23/h4-11H,3H2,1-2H3,(H2,21,23)/t11-/m0/s1
InChIKeyRXURTCQUSSNVAT-NSHDSACASA-N
XLogP1.92
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 43014853
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46621993
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-(4-propoxycarbonylphenyl)isoindole-5-carboxylate
CID 5062804
[2-(1-cyclopropylethylamino)-2-oxoethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55401176
2-(4-ethoxyphenyl)-1,3-dioxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]isoindole-5-carboxamide
CID 27741644
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885407
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 55962953
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 2590106) is [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(N)=O)cc3C2=O)cc1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RXURTCQUSSNVAT-NSHDSACASA-N. The full InChI is InChI=1S/C20H18N2O6/c1-3-27-14-7-5-13(6-8-14)22-18(24)15-9-4-12(10-16(15)19(22)25)20(26)28-11(2)17(21)23/h4-11H,3H2,1-2H3,(H2,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 382.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2590106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).