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

C11H9NO5 — CID 67719573

IUPAC(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO5/c13-8(11(16)17)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8,13H,5H2,(H,16,17)/t8-/m0/s1
InChIKeyFTYIPEUXWXPNBZ-QMMMGPOBSA-N
MW235.20 g/mol
LogP-0.27
Rot. Bonds3

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

(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid (PubChem CID 67719573) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
PubChem CID67719573
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
SMILESO=C(O)[C@@H](O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H9NO5/c13-8(11(16)17)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8,13H,5H2,(H,16,17)/t8-/m0/s1
InChIKeyFTYIPEUXWXPNBZ-QMMMGPOBSA-N
XLogP-0.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.27
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

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2-hydroxypropanoic acid
CID 66166093
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65222152
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
3-(1,3-dioxoisoindol-2-yl)oxy-2-hydroxypropanoic acid
CID 131031670
2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[(2S,3S)-2-hydroxy-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 139039322
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoic acid
CID 834726
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
3-(1,3-dioxoisoindol-2-yl)-2-naphthalen-1-ylpropanoic acid
CID 10831354
2-(2-phenylpropyl)isoindole-1,3-dione
CID 10869184

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid (CID 67719573) is (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid is O=C(O)[C@@H](O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid?
The InChIKey is FTYIPEUXWXPNBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H9NO5/c13-8(11(16)17)5-12-9(14)6-3-1-2-4-7(6)10(12)15/h1-4,8,13H,5H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid?
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid has a molecular weight of 235.20 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 67719573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).