(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid

C12H11NO5 — CID 854182

IUPAC(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1
InChIKeyYDKPWVQMYIKVHO-MUWHJKNJSA-N
MW249.22 g/mol
LogP0.12
Rot. Bonds3

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

(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid (PubChem CID 854182) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid
PubChem CID854182
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1
InChIKeyYDKPWVQMYIKVHO-MUWHJKNJSA-N
XLogP0.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid (CID 854182) is (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid is C[C@@H](O)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid?
The InChIKey is YDKPWVQMYIKVHO-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H11NO5/c1-6(14)9(12(17)18)13-10(15)7-4-2-3-5-8(7)11(13)16/h2-6,9,14H,1H3,(H,17,18)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid?
(2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxybutanoic acid is sourced from PubChem (CID 854182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).