(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid

C13H15NO3 — CID 1486764

IUPAC(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJULAETYRRYJIAR-NSHDSACASA-N
MW233.27 g/mol
LogP1.75
Rot. Bonds3

About (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid

(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid (PubChem CID 1486764) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
PubChem CID1486764
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJULAETYRRYJIAR-NSHDSACASA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid (CID 1486764) is (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The InChIKey is JULAETYRRYJIAR-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(2)11(13(16)17)14-7-9-5-3-4-6-10(9)12(14)15/h3-6,8,11H,7H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid?
(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 1486764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).