4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione

C11H19N3O5S — CID 66068962

IUPAC4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C11H19N3O5S/c1-3-8-10(16)13-9(15)6-14(8)11(17)7(12)4-5-20(2,18)19/h7-8H,3-6,12H2,1-2H3,(H,13,15,16)
InChIKeyHJNIQJCWYQAYMF-UHFFFAOYSA-N
MW305.36 g/mol
LogP-1.99
Rot. Bonds5

About 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione

4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66068962) has the molecular formula C11H19N3O5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
PubChem CID66068962
Molecular FormulaC11H19N3O5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C11H19N3O5S/c1-3-8-10(16)13-9(15)6-14(8)11(17)7(12)4-5-20(2,18)19/h7-8H,3-6,12H2,1-2H3,(H,13,15,16)
InChIKeyHJNIQJCWYQAYMF-UHFFFAOYSA-N
XLogP-1.99
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657
4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 66069151
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77111976
4-(2-aminopentanoyl)-3-ethylpiperazin-2-one
CID 63602807
4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3-ethylpiperazine-2,6-dione
CID 66067221
4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 106591584
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione (CID 66068962) is 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is HJNIQJCWYQAYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S/c1-3-8-10(16)13-9(15)6-14(8)11(17)7(12)4-5-20(2,18)19/h7-8H,3-6,12H2,1-2H3,(H,13,15,16).
What are the key properties of 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione?
4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 305.36 g/mol, XLogP of -1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).