(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

C11H9NO4 — CID 720644

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
InChIKeyOZWUITKBAWTEAQ-LURJTMIESA-N
MW219.20 g/mol
LogP0.76
Rot. Bonds2

About (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 720644) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID720644
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1
InChIKeyOZWUITKBAWTEAQ-LURJTMIESA-N
XLogP0.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 720644) is (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is C[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is OZWUITKBAWTEAQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H9NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h2-6H,1H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 219.20 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 720644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).