4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione

C13H15N3O3 — CID 61178517

IUPAC4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
SMILESCC(C)[C@H](N)C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H15N3O3/c1-6(2)10(15)13(19)16-11(17)7-4-3-5-8(14)9(7)12(16)18/h3-6,10H,14-15H2,1-2H3/t10-/m0/s1
InChIKeyZYTLFKZFNZEUHG-JTQLQIEISA-N
MW261.28 g/mol
LogP0.37
Rot. Bonds2

About 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione

4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione (PubChem CID 61178517) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
PubChem CID61178517
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione
SMILESCC(C)[C@H](N)C(=O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C13H15N3O3/c1-6(2)10(15)13(19)16-11(17)7-4-3-5-8(14)9(7)12(16)18/h3-6,10H,14-15H2,1-2H3/t10-/m0/s1
InChIKeyZYTLFKZFNZEUHG-JTQLQIEISA-N
XLogP0.37
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione (CID 61178517) is 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione is CC(C)[C@H](N)C(=O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione?
The InChIKey is ZYTLFKZFNZEUHG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O3/c1-6(2)10(15)13(19)16-11(17)7-4-3-5-8(14)9(7)12(16)18/h3-6,10H,14-15H2,1-2H3/t10-/m0/s1.
What are the key properties of 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione?
4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione has a molecular weight of 261.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2S)-2-amino-3-methylbutanoyl]isoindole-1,3-dione is sourced from PubChem (CID 61178517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).