[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H17N3O5 — CID 2597444

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17N3O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-17-10-6-3-7-14(17)11-22/h3-10,12-13H,1-2H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyQZBDTBJOEQXBJX-QWHCGFSZSA-N
MW391.38 g/mol
LogP2.11
Rot. Bonds5

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2597444) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2597444
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C21H17N3O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-17-10-6-3-7-14(17)11-22/h3-10,12-13H,1-2H3,(H,23,25)/t12-,13+/m0/s1
InChIKeyQZBDTBJOEQXBJX-QWHCGFSZSA-N
XLogP2.11
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 31278107
[(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)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926576
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597263
[(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
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2597444) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is QZBDTBJOEQXBJX-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-12(24-19(26)15-8-4-5-9-16(15)20(24)27)21(28)29-13(2)18(25)23-17-10-6-3-7-14(17)11-22/h3-10,12-13H,1-2H3,(H,23,25)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 391.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2597444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).