3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid

C14H14N2O5 — CID 53215786

IUPAC3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(14(20)21)6-15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,20,21)
InChIKeyYMTIBHNTBAUBOC-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.12
Rot. Bonds5

About 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 53215786) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID53215786
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C14H14N2O5/c1-8(14(20)21)6-15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,20,21)
InChIKeyYMTIBHNTBAUBOC-UHFFFAOYSA-N
XLogP0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
2-(1,3-dioxoisoindol-2-yl)-N-(2-phenylpropyl)acetamide
CID 4828663
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-propan-2-ylacetamide
CID 9017561
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
2-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetyl]amino]acetic acid
CID 3022943
2-(1,3-dioxoisoindol-2-yl)-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119502774
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 113201438
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7496142
2-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 8798907
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90581492

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid (CID 53215786) is 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid is CC(CNC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is YMTIBHNTBAUBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-8(14(20)21)6-15-11(17)7-16-12(18)9-4-2-3-5-10(9)13(16)19/h2-5,8H,6-7H2,1H3,(H,15,17)(H,20,21).
What are the key properties of 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid?
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 53215786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).