2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid

C13H12N2O5 — CID 70079768

IUPAC2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H12N2O5/c16-10(14-7-11(17)18)5-6-15-9-4-2-1-3-8(9)12(19)13(15)20/h1-4H,5-7H2,(H,14,16)(H,17,18)
InChIKeyWWUQUGOIJNPQSQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.19
Rot. Bonds5

About 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid

2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid (PubChem CID 70079768) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid
PubChem CID70079768
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid
SMILESO=C(O)CNC(=O)CCN1C(=O)C(=O)c2ccccc21
InChIInChI=1S/C13H12N2O5/c16-10(14-7-11(17)18)5-6-15-9-4-2-1-3-8(9)12(19)13(15)20/h1-4H,5-7H2,(H,14,16)(H,17,18)
InChIKeyWWUQUGOIJNPQSQ-UHFFFAOYSA-N
XLogP-0.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetic acid
CID 3022943
2-(2,3-dioxoindol-1-yl)-N,N-diphenylacetamide
CID 4713777
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
1-(5-chloropentyl)indole-2,3-dione
CID 43348362
2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6207430
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-ethyl-3-(5-fluoro-2,3-dioxoindol-1-yl)propanamide
CID 62325539
3-(5-bromo-2,3-dioxoindol-1-yl)-N-ethylpropanamide
CID 62325001
3-(2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79630044
1,1'-biphenyl;1-(6-bromohexyl)indole-2,3-dione
CID 175135150
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
2-[4-(1,3-dihydroisoindol-2-yl)butanoylamino]acetic acid
CID 121497297

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid?
The IUPAC name of 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid (CID 70079768) is 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid?
The canonical SMILES for 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid is O=C(O)CNC(=O)CCN1C(=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid?
The InChIKey is WWUQUGOIJNPQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-10(14-7-11(17)18)5-6-15-9-4-2-1-3-8(9)12(19)13(15)20/h1-4H,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid?
2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid has a molecular weight of 276.25 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dioxoindol-1-yl)propanoylamino]acetic acid is sourced from PubChem (CID 70079768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).