(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C13H14N2O3 — CID 15513937

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(15)18/h3-7,10H,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeySQNDCUBAGKNUCD-JTQLQIEISA-N
MW246.27 g/mol
LogP0.79
Rot. Bonds3

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 15513937) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID15513937
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCC(C)[C@@H](C(N)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H14N2O3/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(15)18/h3-7,10H,1-2H3,(H2,14,16)/t10-/m0/s1
InChIKeySQNDCUBAGKNUCD-JTQLQIEISA-N
XLogP0.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-phenylpropanamide
CID 101037296
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534030
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
CID 108766226
(2R)-2-(1,3-dioxoisoindol-2-yl)propanethioamide
CID 833261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 15513937) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is CC(C)[C@@H](C(N)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is SQNDCUBAGKNUCD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O3/c1-7(2)10(11(14)16)15-12(17)8-5-3-4-6-9(8)13(15)18/h3-7,10H,1-2H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 246.27 g/mol, XLogP of 0.79, 3 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)-3-methylbutanamide is sourced from PubChem (CID 15513937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).