2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid

C16H18N2O6 — CID 110495187

IUPAC2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(13(19)17-7-8-24-10(2)16(22)23)18-14(20)11-5-3-4-6-12(11)15(18)21/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)(H,22,23)
InChIKeyNTZOHPLYOVIOFJ-UHFFFAOYSA-N
MW334.33 g/mol
LogP0.28
Rot. Bonds7

About 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid

2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid (PubChem CID 110495187) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
PubChem CID110495187
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid
SMILESCC(OCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H18N2O6/c1-9(13(19)17-7-8-24-10(2)16(22)23)18-14(20)11-5-3-4-6-12(11)15(18)21/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)(H,22,23)
InChIKeyNTZOHPLYOVIOFJ-UHFFFAOYSA-N
XLogP0.28
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51417174
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxyacetyl)amino]ethyl]propanamide
CID 108540329
N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 19165323
benzyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571870
butyl N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]carbamate
CID 108571865
2-(1,3-dioxoisoindol-2-yl)-N-(2-naphthalen-1-ylethyl)propanamide
CID 2920554
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-4-methylbenzamide
CID 108537941
2-(1,3-dioxoisoindol-2-yl)-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 108571848
[2-oxo-2-(2-phenoxyethylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521652
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 51207918

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid (CID 110495187) is 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid is CC(OCCNC(=O)C(C)N1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid?
The InChIKey is NTZOHPLYOVIOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9(13(19)17-7-8-24-10(2)16(22)23)18-14(20)11-5-3-4-6-12(11)15(18)21/h3-6,9-10H,7-8H2,1-2H3,(H,17,19)(H,22,23).
What are the key properties of 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid?
2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid has a molecular weight of 334.33 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethoxy]propanoic acid is sourced from PubChem (CID 110495187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).