[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C16H23N3O6 — CID 8847533

IUPAC[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C16H23N3O6/c1-9(16(24)25-8-13(21)18-7-12(20)17-2)19-14(22)10-5-3-4-6-11(10)15(19)23/h9-11H,3-8H2,1-2H3,(H,17,20)(H,18,21)/t9-,10+,11+/m0/s1
InChIKeyGYTXIKQYYCKWIU-HBNTYKKESA-N
MW353.38 g/mol
LogP-1.04
Rot. Bonds6

About [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8847533) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8847533
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCNC(=O)CNC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C16H23N3O6/c1-9(16(24)25-8-13(21)18-7-12(20)17-2)19-14(22)10-5-3-4-6-11(10)15(19)23/h9-11H,3-8H2,1-2H3,(H,17,20)(H,18,21)/t9-,10+,11+/m0/s1
InChIKeyGYTXIKQYYCKWIU-HBNTYKKESA-N
XLogP-1.04
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-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

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847468
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572671
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323952
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847461
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572564
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572657
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847145
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927954
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847542
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 8847533) is [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is CNC(=O)CNC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is GYTXIKQYYCKWIU-HBNTYKKESA-N. The full InChI is InChI=1S/C16H23N3O6/c1-9(16(24)25-8-13(21)18-7-12(20)17-2)19-14(22)10-5-3-4-6-11(10)15(19)23/h9-11H,3-8H2,1-2H3,(H,17,20)(H,18,21)/t9-,10+,11+/m0/s1.
What are the key properties of [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 353.38 g/mol, XLogP of -1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8847533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).