(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

C11H11NO4 — CID 1473515

IUPAC(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)[C@H](CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO4/c13-6-9(11(15)16)12-5-7-3-1-2-4-8(7)10(12)14/h1-4,9,13H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeySPWNTEGMFQBKPE-VIFPVBQESA-N
MW221.21 g/mol
LogP0.09
Rot. Bonds3

About (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid

(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 1473515) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID1473515
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)[C@H](CO)N1Cc2ccccc2C1=O
InChIInChI=1S/C11H11NO4/c13-6-9(11(15)16)12-5-7-3-1-2-4-8(7)10(12)14/h1-4,9,13H,5-6H2,(H,15,16)/t9-/m0/s1
InChIKeySPWNTEGMFQBKPE-VIFPVBQESA-N
XLogP0.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 1473515) is (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)[C@H](CO)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is SPWNTEGMFQBKPE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11NO4/c13-6-9(11(15)16)12-5-7-3-1-2-4-8(7)10(12)14/h1-4,9,13H,5-6H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid?
(2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 1473515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).