[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H20N2O6 — CID 8926243

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H20N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-14(3)19(26)23-16-10-8-15(9-11-16)13(2)25/h4-12,14H,1-3H3,(H,23,26)/t12-,14-/m1/s1
InChIKeyNWWSLOBMFRNLJE-TZMCWYRMSA-N
MW408.41 g/mol
LogP2.44
Rot. Bonds6

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8926243) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8926243
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H20N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-14(3)19(26)23-16-10-8-15(9-11-16)13(2)25/h4-12,14H,1-3H3,(H,23,26)/t12-,14-/m1/s1
InChIKeyNWWSLOBMFRNLJE-TZMCWYRMSA-N
XLogP2.44
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.44
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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596961
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596951
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926584
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789890
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597444
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821160
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8926243) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NWWSLOBMFRNLJE-TZMCWYRMSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-12(24-20(27)17-6-4-5-7-18(17)21(24)28)22(29)30-14(3)19(26)23-16-10-8-15(9-11-16)13(2)25/h4-12,14H,1-3H3,(H,23,26)/t12-,14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 408.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8926243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).