4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione

C11H19N3O3 — CID 79026797

IUPAC4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H19N3O3/c1-4-7-10(16)13-8(15)5-14(7)11(17)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,13,15,16)/t7?,9-/m0/s1
InChIKeyXLHYZKHDVBFPQG-NETXQHHPSA-N
MW241.29 g/mol
LogP-0.77
Rot. Bonds3

About 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione

4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione (PubChem CID 79026797) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
PubChem CID79026797
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C11H19N3O3/c1-4-7-10(16)13-8(15)5-14(7)11(17)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,13,15,16)/t7?,9-/m0/s1
InChIKeyXLHYZKHDVBFPQG-NETXQHHPSA-N
XLogP-0.77
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione (CID 79026797) is 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is XLHYZKHDVBFPQG-NETXQHHPSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-7-10(16)13-8(15)5-14(7)11(17)9(12)6(2)3/h6-7,9H,4-5,12H2,1-3H3,(H,13,15,16)/t7?,9-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione?
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 241.29 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 79026797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).